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/aptamer-0074bad6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-0074bad6/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/aptamer-0074bad6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-0074bad6/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/aptamer-0074bad6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-0074bad6/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/aptamer-0074bad6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-0074bad6/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/aptamer-0074bad6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-0074bad6/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/aptamer-0074bad6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-0074bad6/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/aptamer-0074bad6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-0074bad6/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/aptamer-0074bad6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-0074bad6/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/aptamer-0074bad6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-0074bad6/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/aptamer-0074bad6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-0074bad6/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((((.....)))).))))).))._ nucl1: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 2, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -253.337517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.337517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.098566 (E_RNA) where: Base-Base interactions energy: -165.370 where: short stacking energy: -67.786 Base-Backbone interact. energy: -0.045 local terms energy: -94.683791 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 6.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -300.009430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.009430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.571029 (E_RNA) where: Base-Base interactions energy: -203.200 where: short stacking energy: -78.112 Base-Backbone interact. energy: -0.063 local terms energy: -99.307943 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -21.742 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -273.617739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.617739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.401845 (E_RNA) where: Base-Base interactions energy: -196.806 where: short stacking energy: -86.393 Base-Backbone interact. energy: -0.906 local terms energy: -89.689925 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -10.688 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -18.369 Dist. restrs. and SS energy: 13.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -233.995721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.995721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.043098 (E_RNA) where: Base-Base interactions energy: -144.996 where: short stacking energy: -65.864 Base-Backbone interact. energy: -0.177 local terms energy: -93.869468 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -16.308 Dist. restrs. and SS energy: 5.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -257.631203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.631203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.854084 (E_RNA) where: Base-Base interactions energy: -168.567 where: short stacking energy: -64.733 Base-Backbone interact. energy: -0.193 local terms energy: -92.093266 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -16.294 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -294.056637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.056637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.539661 (E_RNA) where: Base-Base interactions energy: -201.223 where: short stacking energy: -78.624 Base-Backbone interact. energy: 0.518 local terms energy: -94.834497 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -6.472 tors. eta vs tors. theta energy: -22.867 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -237.795017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.795017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.003710 (E_RNA) where: Base-Base interactions energy: -148.909 where: short stacking energy: -63.396 Base-Backbone interact. energy: 1.563 local terms energy: -98.657895 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -15.998 Dist. restrs. and SS energy: 8.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -210.457254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.457254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.308978 (E_RNA) where: Base-Base interactions energy: -138.788 where: short stacking energy: -56.090 Base-Backbone interact. energy: -0.077 local terms energy: -78.444333 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -4.430 tors. eta vs tors. theta energy: -10.915 Dist. restrs. and SS energy: 6.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -229.684334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.684334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.214096 (E_RNA) where: Base-Base interactions energy: -154.159 where: short stacking energy: -68.187 Base-Backbone interact. energy: -0.176 local terms energy: -87.878967 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -12.378 Dist. restrs. and SS energy: 12.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -198.958168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.958168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.481045 (E_RNA) where: Base-Base interactions energy: -136.911 where: short stacking energy: -62.360 Base-Backbone interact. energy: -0.270 local terms energy: -66.300225 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -9.702 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -11.220 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -252.734399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.734399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.734629 (E_RNA) where: Base-Base interactions energy: -154.773 where: short stacking energy: -71.591 Base-Backbone interact. energy: -0.172 local terms energy: -102.789137 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -18.504 Dist. restrs. and SS energy: 5.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -323.433329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.433329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.426927 (E_RNA) where: Base-Base interactions energy: -217.424 where: short stacking energy: -94.853 Base-Backbone interact. energy: -0.784 local terms energy: -108.218801 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -24.885 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -285.539684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.539684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.280870 (E_RNA) where: Base-Base interactions energy: -197.799 where: short stacking energy: -90.903 Base-Backbone interact. energy: -0.415 local terms energy: -100.066750 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -24.153 Dist. restrs. and SS energy: 12.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -272.186576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.186576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.109229 (E_RNA) where: Base-Base interactions energy: -187.308 where: short stacking energy: -70.325 Base-Backbone interact. energy: -1.017 local terms energy: -87.784796 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -11.124 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -257.478700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.478700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.566781 (E_RNA) where: Base-Base interactions energy: -169.279 where: short stacking energy: -67.372 Base-Backbone interact. energy: -0.195 local terms energy: -95.093104 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -17.847 Dist. restrs. and SS energy: 7.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -348.713196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.713196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.877708 (E_RNA) where: Base-Base interactions energy: -235.900 where: short stacking energy: -101.453 Base-Backbone interact. energy: -0.116 local terms energy: -112.861714 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -312.755670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.755670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.339301 (E_RNA) where: Base-Base interactions energy: -212.562 where: short stacking energy: -89.881 Base-Backbone interact. energy: -0.566 local terms energy: -104.210756 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -24.732 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -301.390147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.390147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.804051 (E_RNA) where: Base-Base interactions energy: -221.390 where: short stacking energy: -99.409 Base-Backbone interact. energy: 0.251 local terms energy: -95.665434 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 15.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -226.669921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.669921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.458999 (E_RNA) where: Base-Base interactions energy: -141.078 where: short stacking energy: -59.650 Base-Backbone interact. energy: -0.965 local terms energy: -90.416455 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -15.674 Dist. restrs. and SS energy: 5.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -314.413951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.413951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.614835 (E_RNA) where: Base-Base interactions energy: -211.995 where: short stacking energy: -89.392 Base-Backbone interact. energy: -0.547 local terms energy: -102.072527 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -28.375 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -325.548230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.548230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.686804 (E_RNA) where: Base-Base interactions energy: -213.665 where: short stacking energy: -91.681 Base-Backbone interact. energy: -1.510 local terms energy: -113.511887 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -26.320 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -266.258698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.258698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.473311 (E_RNA) where: Base-Base interactions energy: -169.824 where: short stacking energy: -78.291 Base-Backbone interact. energy: 1.142 local terms energy: -102.790715 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -284.475951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.475951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.078610 (E_RNA) where: Base-Base interactions energy: -195.704 where: short stacking energy: -78.609 Base-Backbone interact. energy: -0.298 local terms energy: -92.077191 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -15.051 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -276.030516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.030516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.687719 (E_RNA) where: Base-Base interactions energy: -192.134 where: short stacking energy: -85.217 Base-Backbone interact. energy: -0.357 local terms energy: -95.197299 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -18.488 Dist. restrs. and SS energy: 11.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -360.547635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.547635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.553217 (E_RNA) where: Base-Base interactions energy: -256.457 where: short stacking energy: -109.664 Base-Backbone interact. energy: -0.015 local terms energy: -104.080494 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -255.590626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.590626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.693741 (E_RNA) where: Base-Base interactions energy: -177.106 where: short stacking energy: -73.056 Base-Backbone interact. energy: -0.020 local terms energy: -81.567957 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -23.835 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -314.036569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.036569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.367543 (E_RNA) where: Base-Base interactions energy: -222.081 where: short stacking energy: -92.750 Base-Backbone interact. energy: -0.005 local terms energy: -107.281379 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -30.032 Dist. restrs. and SS energy: 15.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -341.266441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.266441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.555929 (E_RNA) where: Base-Base interactions energy: -228.253 where: short stacking energy: -95.434 Base-Backbone interact. energy: -0.017 local terms energy: -113.285477 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -12.177 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -33.662 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -315.775839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.775839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.884310 (E_RNA) where: Base-Base interactions energy: -221.935 where: short stacking energy: -89.285 Base-Backbone interact. energy: -0.135 local terms energy: -93.814101 where: bonds (distance) C4'-P energy: -9.661 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -28.265 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -247.010344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.010344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.667450 (E_RNA) where: Base-Base interactions energy: -160.935 where: short stacking energy: -79.181 Base-Backbone interact. energy: -0.144 local terms energy: -90.588593 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -22.166 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -337.132784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.132784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.512387 (E_RNA) where: Base-Base interactions energy: -224.231 where: short stacking energy: -98.747 Base-Backbone interact. energy: 0.210 local terms energy: -114.491361 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -22.684 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -299.602837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.602837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.126653 (E_RNA) where: Base-Base interactions energy: -197.559 where: short stacking energy: -70.473 Base-Backbone interact. energy: -0.466 local terms energy: -107.101610 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -16.221 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -260.989085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.989085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.422208 (E_RNA) where: Base-Base interactions energy: -165.064 where: short stacking energy: -78.765 Base-Backbone interact. energy: 0.525 local terms energy: -103.882638 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -20.889 Dist. restrs. and SS energy: 7.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -368.145218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.145218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.319816 (E_RNA) where: Base-Base interactions energy: -246.309 where: short stacking energy: -107.256 Base-Backbone interact. energy: -0.364 local terms energy: -121.646788 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -266.105593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.105593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.504503 (E_RNA) where: Base-Base interactions energy: -178.304 where: short stacking energy: -83.438 Base-Backbone interact. energy: -0.526 local terms energy: -99.675022 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -16.363 Dist. restrs. and SS energy: 12.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -308.682003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.682003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.169865 (E_RNA) where: Base-Base interactions energy: -213.731 where: short stacking energy: -85.984 Base-Backbone interact. energy: -0.097 local terms energy: -109.342078 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -28.980 Dist. restrs. and SS energy: 14.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -251.004181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.004181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.000033 (E_RNA) where: Base-Base interactions energy: -169.868 where: short stacking energy: -69.166 Base-Backbone interact. energy: -0.036 local terms energy: -85.095664 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -16.098 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -347.959564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.959564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.128476 (E_RNA) where: Base-Base interactions energy: -247.464 where: short stacking energy: -105.821 Base-Backbone interact. energy: -0.083 local terms energy: -100.581435 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -31.190 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -334.579441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.579441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.160546 (E_RNA) where: Base-Base interactions energy: -228.041 where: short stacking energy: -98.874 Base-Backbone interact. energy: -0.012 local terms energy: -107.108146 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -30.870 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: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -257.464658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.464658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.770028 (E_RNA) where: Base-Base interactions energy: -176.565 where: short stacking energy: -73.477 Base-Backbone interact. energy: -0.342 local terms energy: -83.862429 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -21.516 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -338.282284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.282284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.612550 (E_RNA) where: Base-Base interactions energy: -227.573 where: short stacking energy: -96.513 Base-Backbone interact. energy: -0.139 local terms energy: -111.900848 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -21.459 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -291.744971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.744971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.326438 (E_RNA) where: Base-Base interactions energy: -194.853 where: short stacking energy: -76.993 Base-Backbone interact. energy: -0.041 local terms energy: -103.432015 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -19.758 Dist. restrs. and SS energy: 6.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -380.515614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.515614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.589563 (E_RNA) where: Base-Base interactions energy: -260.921 where: short stacking energy: -116.139 Base-Backbone interact. energy: 1.427 local terms energy: -121.095850 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -257.814623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.814623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.752451 (E_RNA) where: Base-Base interactions energy: -166.081 where: short stacking energy: -75.569 Base-Backbone interact. energy: -0.008 local terms energy: -94.663689 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -18.632 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -330.831523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.831523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.071964 (E_RNA) where: Base-Base interactions energy: -238.249 where: short stacking energy: -98.991 Base-Backbone interact. energy: -0.006 local terms energy: -106.817318 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -26.418 Dist. restrs. and SS energy: 14.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -270.033887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.033887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.404149 (E_RNA) where: Base-Base interactions energy: -182.464 where: short stacking energy: -76.986 Base-Backbone interact. energy: -0.342 local terms energy: -99.598152 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -19.531 Dist. restrs. and SS energy: 12.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -357.050698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.050698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.417970 (E_RNA) where: Base-Base interactions energy: -244.642 where: short stacking energy: -114.180 Base-Backbone interact. energy: -0.119 local terms energy: -112.657635 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -30.944 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -299.247695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.247695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.696257 (E_RNA) where: Base-Base interactions energy: -207.576 where: short stacking energy: -85.142 Base-Backbone interact. energy: -0.234 local terms energy: -91.885596 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -22.978 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -294.855852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.855852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.891377 (E_RNA) where: Base-Base interactions energy: -193.001 where: short stacking energy: -90.969 Base-Backbone interact. energy: -0.089 local terms energy: -103.801706 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -23.522 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -326.875812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.875812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.153062 (E_RNA) where: Base-Base interactions energy: -216.980 where: short stacking energy: -100.962 Base-Backbone interact. energy: -0.047 local terms energy: -110.126138 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -32.543 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -344.727349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.727349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.722410 (E_RNA) where: Base-Base interactions energy: -234.900 where: short stacking energy: -96.037 Base-Backbone interact. energy: 0.124 local terms energy: -111.946438 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -27.917 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -387.075239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.075239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.190150 (E_RNA) where: Base-Base interactions energy: -267.277 where: short stacking energy: -114.164 Base-Backbone interact. energy: 0.116 local terms energy: -120.029321 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -290.662765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.662765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.946859 (E_RNA) where: Base-Base interactions energy: -194.961 where: short stacking energy: -76.483 Base-Backbone interact. energy: -0.041 local terms energy: -101.945188 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -18.965 Dist. restrs. and SS energy: 6.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -344.749306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.749306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.023926 (E_RNA) where: Base-Base interactions energy: -245.047 where: short stacking energy: -108.533 Base-Backbone interact. energy: -0.043 local terms energy: -114.933974 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -32.449 Dist. restrs. and SS energy: 15.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -262.270404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.270404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.924518 (E_RNA) where: Base-Base interactions energy: -160.932 where: short stacking energy: -76.739 Base-Backbone interact. energy: -0.035 local terms energy: -103.957501 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -19.310 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -356.919714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.919714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.485554 (E_RNA) where: Base-Base interactions energy: -243.286 where: short stacking energy: -116.248 Base-Backbone interact. energy: -3.535 local terms energy: -110.665144 where: bonds (distance) C4'-P energy: -9.938 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -264.546857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.546857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.956246 (E_RNA) where: Base-Base interactions energy: -175.423 where: short stacking energy: -78.106 Base-Backbone interact. energy: -0.258 local terms energy: -101.274903 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -16.972 Dist. restrs. and SS energy: 12.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -318.572677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.572677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.811126 (E_RNA) where: Base-Base interactions energy: -208.158 where: short stacking energy: -91.739 Base-Backbone interact. energy: -0.120 local terms energy: -110.533600 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -30.772 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -322.631746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.631746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.235544 (E_RNA) where: Base-Base interactions energy: -223.222 where: short stacking energy: -99.548 Base-Backbone interact. energy: -0.003 local terms energy: -100.009967 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -315.557388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.557388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.938587 (E_RNA) where: Base-Base interactions energy: -211.049 where: short stacking energy: -93.935 Base-Backbone interact. energy: -0.550 local terms energy: -104.339376 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -25.556 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -381.134078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.134078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.377412 (E_RNA) where: Base-Base interactions energy: -266.634 where: short stacking energy: -112.274 Base-Backbone interact. energy: -0.438 local terms energy: -114.304869 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -33.128 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -334.423000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.423000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.576540 (E_RNA) where: Base-Base interactions energy: -223.457 where: short stacking energy: -100.475 Base-Backbone interact. energy: -0.775 local terms energy: -112.344531 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -24.814 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -331.635777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.635777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.926186 (E_RNA) where: Base-Base interactions energy: -231.130 where: short stacking energy: -99.406 Base-Backbone interact. energy: -0.175 local terms energy: -116.621293 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -29.537 Dist. restrs. and SS energy: 16.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -315.785350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.785350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.191089 (E_RNA) where: Base-Base interactions energy: -219.865 where: short stacking energy: -81.548 Base-Backbone interact. energy: -0.012 local terms energy: -97.314487 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -17.096 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -384.812062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.812062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.944718 (E_RNA) where: Base-Base interactions energy: -267.569 where: short stacking energy: -115.215 Base-Backbone interact. energy: -1.078 local terms energy: -116.297478 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -33.509 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -265.248889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.248889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.385429 (E_RNA) where: Base-Base interactions energy: -162.107 where: short stacking energy: -76.563 Base-Backbone interact. energy: -0.461 local terms energy: -106.817294 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -20.327 Dist. restrs. and SS energy: 4.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -348.084761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.084761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.314295 (E_RNA) where: Base-Base interactions energy: -231.717 where: short stacking energy: -102.307 Base-Backbone interact. energy: -0.008 local terms energy: -116.588415 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -29.844 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -270.560261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.560261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.253927 (E_RNA) where: Base-Base interactions energy: -182.283 where: short stacking energy: -69.011 Base-Backbone interact. energy: -0.998 local terms energy: -97.973519 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -18.648 Dist. restrs. and SS energy: 10.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -321.673930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.673930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.034188 (E_RNA) where: Base-Base interactions energy: -228.166 where: short stacking energy: -102.304 Base-Backbone interact. energy: -0.050 local terms energy: -93.818170 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -30.741 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -323.939029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.939029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.764843 (E_RNA) where: Base-Base interactions energy: -228.081 where: short stacking energy: -96.345 Base-Backbone interact. energy: -0.685 local terms energy: -95.998459 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -32.383 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: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -381.116907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.116907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.199042 (E_RNA) where: Base-Base interactions energy: -256.247 where: short stacking energy: -110.164 Base-Backbone interact. energy: -1.101 local terms energy: -123.850405 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -350.042361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.042361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.472940 (E_RNA) where: Base-Base interactions energy: -244.082 where: short stacking energy: -107.237 Base-Backbone interact. energy: 0.476 local terms energy: -121.866660 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -33.051 Dist. restrs. and SS energy: 15.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -325.853180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.853180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.478041 (E_RNA) where: Base-Base interactions energy: -229.536 where: short stacking energy: -91.233 Base-Backbone interact. energy: 0.087 local terms energy: -99.029303 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -21.818 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -364.644733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.644733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.776430 (E_RNA) where: Base-Base interactions energy: -255.565 where: short stacking energy: -114.351 Base-Backbone interact. energy: -0.843 local terms energy: -108.368918 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -33.940 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: 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: -326.715419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.715419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.934497 (E_RNA) where: Base-Base interactions energy: -216.302 where: short stacking energy: -90.103 Base-Backbone interact. energy: -0.249 local terms energy: -110.383702 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -28.845 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: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -292.512156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.512156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.606240 (E_RNA) where: Base-Base interactions energy: -208.688 where: short stacking energy: -85.454 Base-Backbone interact. energy: -0.915 local terms energy: -97.003384 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -24.976 Dist. restrs. and SS energy: 14.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -329.639569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.639569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.810204 (E_RNA) where: Base-Base interactions energy: -226.987 where: short stacking energy: -98.868 Base-Backbone interact. energy: -0.135 local terms energy: -102.688096 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -31.953 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: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -390.480872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.480872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.854786 (E_RNA) where: Base-Base interactions energy: -262.724 where: short stacking energy: -119.597 Base-Backbone interact. energy: -0.010 local terms energy: -128.120071 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -343.909603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.909603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.455295 (E_RNA) where: Base-Base interactions energy: -239.837 where: short stacking energy: -96.494 Base-Backbone interact. energy: -0.005 local terms energy: -118.613266 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 14.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -374.843477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.843477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.924819 (E_RNA) where: Base-Base interactions energy: -258.568 where: short stacking energy: -112.498 Base-Backbone interact. energy: -0.236 local terms energy: -116.121281 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -321.102567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.102567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.441549 (E_RNA) where: Base-Base interactions energy: -214.452 where: short stacking energy: -79.533 Base-Backbone interact. energy: 0.196 local terms energy: -108.185306 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -20.545 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -362.472497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.472497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.987171 (E_RNA) where: Base-Base interactions energy: -243.325 where: short stacking energy: -109.694 Base-Backbone interact. energy: -0.003 local terms energy: -119.659268 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -289.553902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.553902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.366920 (E_RNA) where: Base-Base interactions energy: -198.587 where: short stacking energy: -81.930 Base-Backbone interact. energy: 0.444 local terms energy: -94.223761 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -20.279 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -325.392445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.392445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.844449 (E_RNA) where: Base-Base interactions energy: -219.778 where: short stacking energy: -98.823 Base-Backbone interact. energy: -0.509 local terms energy: -105.558147 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 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: -338.017444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.017444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.262705 (E_RNA) where: Base-Base interactions energy: -227.084 where: short stacking energy: -102.139 Base-Backbone interact. energy: -0.010 local terms energy: -111.168808 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -28.958 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: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -258.547585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.547585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.138005 (E_RNA) where: Base-Base interactions energy: -184.004 where: short stacking energy: -89.674 Base-Backbone interact. energy: -0.078 local terms energy: -92.056872 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -21.387 Dist. restrs. and SS energy: 17.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -384.951470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.951470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.174226 (E_RNA) where: Base-Base interactions energy: -266.157 where: short stacking energy: -115.195 Base-Backbone interact. energy: -0.024 local terms energy: -118.993410 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -33.080 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -391.142840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.142840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.375788 (E_RNA) where: Base-Base interactions energy: -265.845 where: short stacking energy: -121.647 Base-Backbone interact. energy: -0.066 local terms energy: -125.465109 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -34.045 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: 11 Temperature: 1.000000 Total energy: -334.429081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.429081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.743108 (E_RNA) where: Base-Base interactions energy: -236.801 where: short stacking energy: -90.134 Base-Backbone interact. energy: -0.095 local terms energy: -111.846672 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -25.962 Dist. restrs. and SS energy: 14.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -383.541745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.541745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.736907 (E_RNA) where: Base-Base interactions energy: -260.537 where: short stacking energy: -120.480 Base-Backbone interact. energy: -0.124 local terms energy: -123.075691 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -312.756872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.756872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.119956 (E_RNA) where: Base-Base interactions energy: -209.338 where: short stacking energy: -89.113 Base-Backbone interact. energy: -0.164 local terms energy: -103.618344 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -24.325 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -351.608733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.608733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.874504 (E_RNA) where: Base-Base interactions energy: -240.381 where: short stacking energy: -98.128 Base-Backbone interact. energy: -0.295 local terms energy: -111.197901 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -34.973 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: 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: -342.253710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.253710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.409088 (E_RNA) where: Base-Base interactions energy: -234.640 where: short stacking energy: -103.728 Base-Backbone interact. energy: -0.108 local terms energy: -107.661044 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -12.273 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -30.932 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: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -298.793473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.793473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.196669 (E_RNA) where: Base-Base interactions energy: -198.108 where: short stacking energy: -75.408 Base-Backbone interact. energy: -0.172 local terms energy: -102.916723 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -26.809 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -267.856913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.856913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.718292 (E_RNA) where: Base-Base interactions energy: -189.428 where: short stacking energy: -75.787 Base-Backbone interact. energy: -0.117 local terms energy: -94.172958 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -26.559 Dist. restrs. and SS energy: 15.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -396.454088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.454088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.500812 (E_RNA) where: Base-Base interactions energy: -265.294 where: short stacking energy: -119.278 Base-Backbone interact. energy: -0.193 local terms energy: -131.013589 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -389.296097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.296097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.409556 (E_RNA) where: Base-Base interactions energy: -266.297 where: short stacking energy: -124.447 Base-Backbone interact. energy: -0.585 local terms energy: -122.527132 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -390.276932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.276932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.357280 (E_RNA) where: Base-Base interactions energy: -264.031 where: short stacking energy: -120.015 Base-Backbone interact. energy: -1.201 local terms energy: -125.125216 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -32.769 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -315.469264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.469264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.896497 (E_RNA) where: Base-Base interactions energy: -228.256 where: short stacking energy: -93.298 Base-Backbone interact. energy: -1.417 local terms energy: -100.223956 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 14.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -355.236617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.236617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.650810 (E_RNA) where: Base-Base interactions energy: -237.699 where: short stacking energy: -104.236 Base-Backbone interact. energy: -0.482 local terms energy: -117.469840 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -31.122 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -350.075075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.075075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.075075 (E_RNA) where: Base-Base interactions energy: -245.433 where: short stacking energy: -104.216 Base-Backbone interact. energy: -0.212 local terms energy: -104.430366 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -13.960 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -353.840774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.840774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.329014 (E_RNA) where: Base-Base interactions energy: -234.457 where: short stacking energy: -100.920 Base-Backbone interact. energy: -0.729 local terms energy: -119.143066 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -34.102 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: 8, replica: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -268.422600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.422600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.304735 (E_RNA) where: Base-Base interactions energy: -177.481 where: short stacking energy: -76.334 Base-Backbone interact. energy: -0.229 local terms energy: -91.594845 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -13.018 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -22.618 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -275.808499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.808499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.232667 (E_RNA) where: Base-Base interactions energy: -200.829 where: short stacking energy: -83.207 Base-Backbone interact. energy: -0.091 local terms energy: -89.312927 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -24.407 Dist. restrs. and SS energy: 14.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -327.841287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.841287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.912358 (E_RNA) where: Base-Base interactions energy: -226.743 where: short stacking energy: -95.477 Base-Backbone interact. energy: -0.114 local terms energy: -101.054958 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -24.947 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -398.296550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.296550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.668843 (E_RNA) where: Base-Base interactions energy: -264.232 where: short stacking energy: -117.365 Base-Backbone interact. energy: -0.006 local terms energy: -134.431291 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -36.373 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: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -385.639458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.639458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.987760 (E_RNA) where: Base-Base interactions energy: -265.372 where: short stacking energy: -123.787 Base-Backbone interact. energy: -0.529 local terms energy: -120.086512 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -365.802367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.802367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.958604 (E_RNA) where: Base-Base interactions energy: -249.773 where: short stacking energy: -114.450 Base-Backbone interact. energy: -0.152 local terms energy: -116.033836 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -30.172 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -359.544861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.544861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.156441 (E_RNA) where: Base-Base interactions energy: -243.364 where: short stacking energy: -105.784 Base-Backbone interact. energy: -0.004 local terms energy: -116.788422 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -30.706 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -319.253043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.253043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.889611 (E_RNA) where: Base-Base interactions energy: -222.151 where: short stacking energy: -83.776 Base-Backbone interact. energy: -0.046 local terms energy: -109.692271 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -32.548 Dist. restrs. and SS energy: 12.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -357.765933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.765933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.879970 (E_RNA) where: Base-Base interactions energy: -245.059 where: short stacking energy: -111.266 Base-Backbone interact. energy: -0.115 local terms energy: -112.706011 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -33.350 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -341.807361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.807361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.214094 (E_RNA) where: Base-Base interactions energy: -225.799 where: short stacking energy: -103.873 Base-Backbone interact. energy: -0.056 local terms energy: -116.358668 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -30.114 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -293.306584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.306584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.498273 (E_RNA) where: Base-Base interactions energy: -202.196 where: short stacking energy: -84.006 Base-Backbone interact. energy: -0.175 local terms energy: -103.128052 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -28.347 Dist. restrs. and SS energy: 12.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -271.242637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.242637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.025194 (E_RNA) where: Base-Base interactions energy: -181.062 where: short stacking energy: -72.652 Base-Backbone interact. energy: -0.195 local terms energy: -95.767714 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 5.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -325.180416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.180416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.756997 (E_RNA) where: Base-Base interactions energy: -219.414 where: short stacking energy: -91.087 Base-Backbone interact. energy: -0.037 local terms energy: -106.306021 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -29.030 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -387.320589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.320589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.320589 (E_RNA) where: Base-Base interactions energy: -266.816 where: short stacking energy: -119.973 Base-Backbone interact. energy: -0.417 local terms energy: -120.087478 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -387.044951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.044951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.411970 (E_RNA) where: Base-Base interactions energy: -268.325 where: short stacking energy: -108.786 Base-Backbone interact. energy: -0.076 local terms energy: -119.010592 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -34.536 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: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -371.334926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.334926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.445214 (E_RNA) where: Base-Base interactions energy: -254.587 where: short stacking energy: -113.743 Base-Backbone interact. energy: -0.005 local terms energy: -116.853212 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -34.997 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: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -377.446286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.446286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.682497 (E_RNA) where: Base-Base interactions energy: -261.864 where: short stacking energy: -116.295 Base-Backbone interact. energy: -0.486 local terms energy: -115.332353 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -369.502074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.502074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.519253 (E_RNA) where: Base-Base interactions energy: -246.803 where: short stacking energy: -106.981 Base-Backbone interact. energy: -0.002 local terms energy: -122.714774 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -33.127 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: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -317.599015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.599015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.115632 (E_RNA) where: Base-Base interactions energy: -233.676 where: short stacking energy: -96.176 Base-Backbone interact. energy: 1.032 local terms energy: -100.470727 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -25.110 Dist. restrs. and SS energy: 15.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -346.812312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.812312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.013509 (E_RNA) where: Base-Base interactions energy: -236.728 where: short stacking energy: -105.773 Base-Backbone interact. energy: -0.044 local terms energy: -111.241004 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -302.445780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.445780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.326945 (E_RNA) where: Base-Base interactions energy: -219.915 where: short stacking energy: -87.633 Base-Backbone interact. energy: -0.172 local terms energy: -97.239618 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -28.340 Dist. restrs. and SS energy: 14.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -325.954540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.954540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.475137 (E_RNA) where: Base-Base interactions energy: -228.971 where: short stacking energy: -101.954 Base-Backbone interact. energy: -0.346 local terms energy: -97.157752 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -28.271 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -287.564004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.564004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.661314 (E_RNA) where: Base-Base interactions energy: -197.906 where: short stacking energy: -80.363 Base-Backbone interact. energy: -0.331 local terms energy: -89.424309 where: bonds (distance) C4'-P energy: -8.525 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -20.438 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -398.667327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.667327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.719592 (E_RNA) where: Base-Base interactions energy: -269.005 where: short stacking energy: -124.260 Base-Backbone interact. energy: -0.037 local terms energy: -129.677950 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -39.183 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: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -383.418927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.418927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.475513 (E_RNA) where: Base-Base interactions energy: -251.006 where: short stacking energy: -115.047 Base-Backbone interact. energy: -0.123 local terms energy: -132.347271 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -367.346985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.346985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.726714 (E_RNA) where: Base-Base interactions energy: -255.231 where: short stacking energy: -111.841 Base-Backbone interact. energy: -0.233 local terms energy: -112.262891 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -34.890 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -375.620357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.620357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.683666 (E_RNA) where: Base-Base interactions energy: -249.545 where: short stacking energy: -111.240 Base-Backbone interact. energy: -0.125 local terms energy: -126.013500 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -38.216 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: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -362.029641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.029641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.147954 (E_RNA) where: Base-Base interactions energy: -245.960 where: short stacking energy: -110.283 Base-Backbone interact. energy: -0.004 local terms energy: -116.183648 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -33.639 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -356.956438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.956438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.548555 (E_RNA) where: Base-Base interactions energy: -237.622 where: short stacking energy: -104.709 Base-Backbone interact. energy: -0.347 local terms energy: -119.579786 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -308.977284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.977284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.768804 (E_RNA) where: Base-Base interactions energy: -228.716 where: short stacking energy: -90.595 Base-Backbone interact. energy: -0.874 local terms energy: -95.178458 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -26.571 Dist. restrs. and SS energy: 15.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -345.303134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.303134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.826188 (E_RNA) where: Base-Base interactions energy: -235.298 where: short stacking energy: -110.179 Base-Backbone interact. energy: -0.145 local terms energy: -110.384113 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -30.326 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -292.377656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.377656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.917385 (E_RNA) where: Base-Base interactions energy: -196.517 where: short stacking energy: -82.646 Base-Backbone interact. energy: -0.163 local terms energy: -112.237337 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -27.555 Dist. restrs. and SS energy: 16.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -281.555458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.555458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.726463 (E_RNA) where: Base-Base interactions energy: -206.730 where: short stacking energy: -85.952 Base-Backbone interact. energy: -0.980 local terms energy: -74.016813 where: bonds (distance) C4'-P energy: -8.569 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -20.385 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -387.826386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.826386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.880027 (E_RNA) where: Base-Base interactions energy: -264.622 where: short stacking energy: -120.100 Base-Backbone interact. energy: 0.830 local terms energy: -124.088509 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -373.477721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.477721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.584431 (E_RNA) where: Base-Base interactions energy: -256.603 where: short stacking energy: -109.493 Base-Backbone interact. energy: -0.091 local terms energy: -116.890754 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -34.364 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: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -381.116629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.116629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.230715 (E_RNA) where: Base-Base interactions energy: -263.543 where: short stacking energy: -113.051 Base-Backbone interact. energy: -0.007 local terms energy: -117.680621 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -29.117 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -371.420890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.420890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.501617 (E_RNA) where: Base-Base interactions energy: -250.652 where: short stacking energy: -105.083 Base-Backbone interact. energy: -0.023 local terms energy: -120.826615 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -36.340 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: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -352.546457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.546457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.824846 (E_RNA) where: Base-Base interactions energy: -241.935 where: short stacking energy: -107.110 Base-Backbone interact. energy: -0.285 local terms energy: -110.604312 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -27.940 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -357.628661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.628661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.710983 (E_RNA) where: Base-Base interactions energy: -250.301 where: short stacking energy: -107.704 Base-Backbone interact. energy: -0.002 local terms energy: -107.407864 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -30.835 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -350.340032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.340032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.583262 (E_RNA) where: Base-Base interactions energy: -242.967 where: short stacking energy: -108.418 Base-Backbone interact. energy: -0.276 local terms energy: -107.340093 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -30.366 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -306.596620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.596620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.632839 (E_RNA) where: Base-Base interactions energy: -215.175 where: short stacking energy: -86.707 Base-Backbone interact. energy: -0.433 local terms energy: -108.024971 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -30.848 Dist. restrs. and SS energy: 17.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -269.876284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.876284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.753937 (E_RNA) where: Base-Base interactions energy: -205.235 where: short stacking energy: -70.689 Base-Backbone interact. energy: -0.535 local terms energy: -77.983799 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -17.997 Dist. restrs. and SS energy: 13.878 (S_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: 16 Temperature: 1.350000 Total energy: -274.001442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.001442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.611452 (E_RNA) where: Base-Base interactions energy: -195.878 where: short stacking energy: -82.986 Base-Backbone interact. energy: 0.888 local terms energy: -79.620961 where: bonds (distance) C4'-P energy: -11.752 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -13.123 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -21.716 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: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -394.296938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.296938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.612166 (E_RNA) where: Base-Base interactions energy: -263.425 where: short stacking energy: -122.000 Base-Backbone interact. energy: -0.581 local terms energy: -130.606489 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -386.054038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.054038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.153506 (E_RNA) where: Base-Base interactions energy: -274.678 where: short stacking energy: -118.460 Base-Backbone interact. energy: -0.273 local terms energy: -111.202801 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -33.393 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -380.578181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.578181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.623195 (E_RNA) where: Base-Base interactions energy: -256.363 where: short stacking energy: -117.982 Base-Backbone interact. energy: -0.542 local terms energy: -123.718405 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -366.111441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.111441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.345567 (E_RNA) where: Base-Base interactions energy: -256.258 where: short stacking energy: -117.340 Base-Backbone interact. energy: 0.401 local terms energy: -110.488287 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -31.867 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -367.753523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.753523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.808090 (E_RNA) where: Base-Base interactions energy: -247.051 where: short stacking energy: -109.156 Base-Backbone interact. energy: -0.012 local terms energy: -120.744621 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -341.522611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.522611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.952777 (E_RNA) where: Base-Base interactions energy: -236.476 where: short stacking energy: -103.853 Base-Backbone interact. energy: -0.185 local terms energy: -105.291603 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -30.636 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -353.813130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.813130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.913117 (E_RNA) where: Base-Base interactions energy: -244.127 where: short stacking energy: -104.006 Base-Backbone interact. energy: -2.164 local terms energy: -107.622445 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -32.457 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -303.536586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.536586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.131648 (E_RNA) where: Base-Base interactions energy: -229.305 where: short stacking energy: -90.567 Base-Backbone interact. energy: 0.389 local terms energy: -89.215248 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -26.677 Dist. restrs. and SS energy: 14.595 (S_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: 17 Temperature: 1.300000 Total energy: -287.611805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.611805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.088677 (E_RNA) where: Base-Base interactions energy: -205.155 where: short stacking energy: -86.786 Base-Backbone interact. energy: -0.298 local terms energy: -98.636174 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -28.402 Dist. restrs. and SS energy: 16.477 (S_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: 17 Temperature: 1.350000 Total energy: -300.099892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.099892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.532226 (E_RNA) where: Base-Base interactions energy: -203.794 where: short stacking energy: -83.336 Base-Backbone interact. energy: -0.166 local terms energy: -96.573036 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -25.791 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: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -395.597354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.597354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.652519 (E_RNA) where: Base-Base interactions energy: -273.800 where: short stacking energy: -119.570 Base-Backbone interact. energy: -0.045 local terms energy: -121.807986 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -35.425 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: 18 Temperature: 0.950000 Total energy: -392.152100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.152100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.193618 (E_RNA) where: Base-Base interactions energy: -263.781 where: short stacking energy: -117.865 Base-Backbone interact. energy: -0.196 local terms energy: -128.217053 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -380.961339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.961339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.031998 (E_RNA) where: Base-Base interactions energy: -258.956 where: short stacking energy: -110.810 Base-Backbone interact. energy: 0.396 local terms energy: -122.471790 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -31.644 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -376.091977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.091977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.229840 (E_RNA) where: Base-Base interactions energy: -256.280 where: short stacking energy: -110.221 Base-Backbone interact. energy: -0.029 local terms energy: -119.920684 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -35.397 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: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -363.085954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.085954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.254633 (E_RNA) where: Base-Base interactions energy: -265.472 where: short stacking energy: -124.936 Base-Backbone interact. energy: -0.001 local terms energy: -97.780990 where: bonds (distance) C4'-P energy: -10.779 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -32.763 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -358.670023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.670023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.805005 (E_RNA) where: Base-Base interactions energy: -244.241 where: short stacking energy: -109.216 Base-Backbone interact. energy: -0.009 local terms energy: -114.554898 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -342.429039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.429039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.094746 (E_RNA) where: Base-Base interactions energy: -231.363 where: short stacking energy: -95.627 Base-Backbone interact. energy: -0.003 local terms energy: -111.729437 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -32.100 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: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -300.388503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.388503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.102637 (E_RNA) where: Base-Base interactions energy: -211.470 where: short stacking energy: -89.125 Base-Backbone interact. energy: -0.002 local terms energy: -104.630643 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -32.401 Dist. restrs. and SS energy: 15.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -275.892044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.892044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.256349 (E_RNA) where: Base-Base interactions energy: -189.279 where: short stacking energy: -84.786 Base-Backbone interact. energy: -0.654 local terms energy: -100.324189 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -26.779 Dist. restrs. and SS energy: 14.364 (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: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -324.861430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.861430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.189905 (E_RNA) where: Base-Base interactions energy: -228.545 where: short stacking energy: -100.691 Base-Backbone interact. energy: -0.284 local terms energy: -96.360526 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -33.251 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -398.762048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.762048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.781126 (E_RNA) where: Base-Base interactions energy: -271.373 where: short stacking energy: -129.656 Base-Backbone interact. energy: -0.572 local terms energy: -126.836222 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -388.174987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.174987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.467926 (E_RNA) where: Base-Base interactions energy: -261.954 where: short stacking energy: -119.470 Base-Backbone interact. energy: -0.001 local terms energy: -126.513360 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -34.512 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: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -380.889353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.889353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.894659 (E_RNA) where: Base-Base interactions energy: -259.887 where: short stacking energy: -114.799 Base-Backbone interact. energy: -0.009 local terms energy: -120.998828 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -28.174 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -368.243444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.243444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.338074 (E_RNA) where: Base-Base interactions energy: -250.451 where: short stacking energy: -112.653 Base-Backbone interact. energy: -0.085 local terms energy: -117.802348 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -366.577910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.577910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.331199 (E_RNA) where: Base-Base interactions energy: -247.310 where: short stacking energy: -99.706 Base-Backbone interact. energy: -0.003 local terms energy: -120.017652 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -342.927266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.927266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.187346 (E_RNA) where: Base-Base interactions energy: -228.671 where: short stacking energy: -101.280 Base-Backbone interact. energy: -0.136 local terms energy: -114.380098 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -27.739 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: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -349.139612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.139612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.477956 (E_RNA) where: Base-Base interactions energy: -238.568 where: short stacking energy: -99.281 Base-Backbone interact. energy: -0.052 local terms energy: -110.857405 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -31.067 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: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -311.055228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.055228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.566493 (E_RNA) where: Base-Base interactions energy: -233.632 where: short stacking energy: -98.698 Base-Backbone interact. energy: -0.016 local terms energy: -92.918202 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -25.382 Dist. restrs. and SS energy: 15.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -287.153871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.153871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.409961 (E_RNA) where: Base-Base interactions energy: -191.506 where: short stacking energy: -84.405 Base-Backbone interact. energy: -0.036 local terms energy: -110.867509 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -25.391 Dist. restrs. and SS energy: 15.256 (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: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -322.513075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.513075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.036824 (E_RNA) where: Base-Base interactions energy: -222.937 where: short stacking energy: -92.310 Base-Backbone interact. energy: -0.101 local terms energy: -99.998816 where: bonds (distance) C4'-P energy: -10.886 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -32.379 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -392.355186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.355186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.862759 (E_RNA) where: Base-Base interactions energy: -267.432 where: short stacking energy: -121.199 Base-Backbone interact. energy: -0.001 local terms energy: -125.429419 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -390.960937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.960937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.086016 (E_RNA) where: Base-Base interactions energy: -265.241 where: short stacking energy: -126.432 Base-Backbone interact. energy: -0.018 local terms energy: -125.826869 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -37.755 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: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -379.750015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.750015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.788337 (E_RNA) where: Base-Base interactions energy: -253.508 where: short stacking energy: -121.602 Base-Backbone interact. energy: -0.009 local terms energy: -126.271632 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -37.619 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: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -369.732689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.732689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.950381 (E_RNA) where: Base-Base interactions energy: -252.490 where: short stacking energy: -110.679 Base-Backbone interact. energy: -0.028 local terms energy: -117.432900 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -35.261 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -362.950537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.950537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.152186 (E_RNA) where: Base-Base interactions energy: -241.001 where: short stacking energy: -99.722 Base-Backbone interact. energy: -0.116 local terms energy: -122.035498 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -360.698171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.698171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.157273 (E_RNA) where: Base-Base interactions energy: -253.892 where: short stacking energy: -118.131 Base-Backbone interact. energy: 0.789 local terms energy: -108.054971 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -359.717469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.717469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.868494 (E_RNA) where: Base-Base interactions energy: -239.895 where: short stacking energy: -110.570 Base-Backbone interact. energy: -0.062 local terms energy: -119.911914 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -291.201419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.201419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.060617 (E_RNA) where: Base-Base interactions energy: -196.393 where: short stacking energy: -86.002 Base-Backbone interact. energy: 0.414 local terms energy: -113.081029 where: bonds (distance) C4'-P energy: -10.500 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -32.624 Dist. restrs. and SS energy: 17.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -328.281343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.281343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.531065 (E_RNA) where: Base-Base interactions energy: -223.128 where: short stacking energy: -103.897 Base-Backbone interact. energy: -0.063 local terms energy: -105.340622 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -28.684 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: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -276.024306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.024306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.540036 (E_RNA) where: Base-Base interactions energy: -198.364 where: short stacking energy: -93.262 Base-Backbone interact. energy: -0.005 local terms energy: -97.170820 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -29.107 Dist. restrs. and SS energy: 19.516 (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: 21 Temperature: 0.900000 Total energy: -393.433555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.433555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.806194 (E_RNA) where: Base-Base interactions energy: -263.214 where: short stacking energy: -123.919 Base-Backbone interact. energy: -0.231 local terms energy: -130.360557 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -375.084240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.084240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.235264 (E_RNA) where: Base-Base interactions energy: -252.474 where: short stacking energy: -113.753 Base-Backbone interact. energy: -0.415 local terms energy: -122.346255 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -31.892 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -385.891105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.891105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.151209 (E_RNA) where: Base-Base interactions energy: -254.968 where: short stacking energy: -119.247 Base-Backbone interact. energy: -0.030 local terms energy: -131.153432 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -33.341 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -378.849465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.849465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.045063 (E_RNA) where: Base-Base interactions energy: -261.080 where: short stacking energy: -120.877 Base-Backbone interact. energy: -0.934 local terms energy: -117.030451 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -36.203 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: 21 Temperature: 1.100000 Total energy: -365.247740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.247740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.453743 (E_RNA) where: Base-Base interactions energy: -244.192 where: short stacking energy: -109.655 Base-Backbone interact. energy: 0.026 local terms energy: -121.288015 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -33.674 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: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -351.711645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.711645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.922940 (E_RNA) where: Base-Base interactions energy: -239.498 where: short stacking energy: -103.907 Base-Backbone interact. energy: -1.469 local terms energy: -110.955121 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -32.420 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -346.057366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.057366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.276556 (E_RNA) where: Base-Base interactions energy: -246.489 where: short stacking energy: -110.282 Base-Backbone interact. energy: -0.009 local terms energy: -99.778925 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -12.892 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -317.791774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.791774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.859990 (E_RNA) where: Base-Base interactions energy: -222.744 where: short stacking energy: -89.595 Base-Backbone interact. energy: -0.152 local terms energy: -95.964245 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -24.410 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -271.761732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.761732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.090677 (E_RNA) where: Base-Base interactions energy: -195.518 where: short stacking energy: -71.899 Base-Backbone interact. energy: -0.345 local terms energy: -89.228064 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -20.637 Dist. restrs. and SS energy: 13.329 (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: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -247.528050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.528050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.222614 (E_RNA) where: Base-Base interactions energy: -182.518 where: short stacking energy: -65.380 Base-Backbone interact. energy: 1.518 local terms energy: -81.223059 where: bonds (distance) C4'-P energy: -11.942 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -17.636 Dist. restrs. and SS energy: 14.695 (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: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -383.950407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.950407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.057717 (E_RNA) where: Base-Base interactions energy: -258.510 where: short stacking energy: -114.820 Base-Backbone interact. energy: -0.079 local terms energy: -125.469103 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -35.463 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -390.038951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.038951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.381943 (E_RNA) where: Base-Base interactions energy: -268.381 where: short stacking energy: -116.194 Base-Backbone interact. energy: -0.001 local terms energy: -121.999702 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -381.506571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.506571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.678687 (E_RNA) where: Base-Base interactions energy: -261.861 where: short stacking energy: -115.263 Base-Backbone interact. energy: -0.034 local terms energy: -119.783574 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -369.279055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.279055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.318648 (E_RNA) where: Base-Base interactions energy: -247.221 where: short stacking energy: -113.303 Base-Backbone interact. energy: -0.019 local terms energy: -122.078459 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -359.028803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.028803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.921012 (E_RNA) where: Base-Base interactions energy: -232.466 where: short stacking energy: -101.410 Base-Backbone interact. energy: -0.002 local terms energy: -127.452900 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -371.101718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.101718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.329577 (E_RNA) where: Base-Base interactions energy: -257.932 where: short stacking energy: -111.141 Base-Backbone interact. energy: -0.726 local terms energy: -112.671372 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -34.916 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -342.365845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.365845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.203458 (E_RNA) where: Base-Base interactions energy: -227.051 where: short stacking energy: -101.928 Base-Backbone interact. energy: -0.421 local terms energy: -115.731305 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -29.355 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -340.855715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.855715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.239027 (E_RNA) where: Base-Base interactions energy: -237.629 where: short stacking energy: -99.786 Base-Backbone interact. energy: -0.290 local terms energy: -103.319628 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -11.426 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -34.135 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: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -277.544692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.544692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.557461 (E_RNA) where: Base-Base interactions energy: -196.398 where: short stacking energy: -77.676 Base-Backbone interact. energy: -0.484 local terms energy: -95.674944 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: 15.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -265.160316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.160316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.300449 (E_RNA) where: Base-Base interactions energy: -189.115 where: short stacking energy: -81.780 Base-Backbone interact. energy: 0.300 local terms energy: -94.484620 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -21.752 Dist. restrs. and SS energy: 18.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -387.014608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.014608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.215250 (E_RNA) where: Base-Base interactions energy: -268.303 where: short stacking energy: -115.479 Base-Backbone interact. energy: -0.094 local terms energy: -118.817428 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -33.735 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: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -391.178668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.178668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.220349 (E_RNA) where: Base-Base interactions energy: -265.508 where: short stacking energy: -114.854 Base-Backbone interact. energy: -0.086 local terms energy: -125.626986 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -369.005889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.005889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.440292 (E_RNA) where: Base-Base interactions energy: -246.421 where: short stacking energy: -105.488 Base-Backbone interact. energy: -0.178 local terms energy: -122.841736 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -30.546 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -370.269333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.269333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.355104 (E_RNA) where: Base-Base interactions energy: -255.107 where: short stacking energy: -110.174 Base-Backbone interact. energy: 0.619 local terms energy: -115.867588 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -35.021 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: 23 Temperature: 1.100000 Total energy: -373.792225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.792225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.049104 (E_RNA) where: Base-Base interactions energy: -253.175 where: short stacking energy: -114.651 Base-Backbone interact. energy: -0.004 local terms energy: -120.870057 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -365.929948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.929948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.119067 (E_RNA) where: Base-Base interactions energy: -250.655 where: short stacking energy: -110.819 Base-Backbone interact. energy: -0.153 local terms energy: -115.310991 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -33.793 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: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -338.296065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.296065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.513876 (E_RNA) where: Base-Base interactions energy: -229.937 where: short stacking energy: -104.598 Base-Backbone interact. energy: -0.123 local terms energy: -108.454030 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -29.347 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: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -284.265055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.265055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.787828 (E_RNA) where: Base-Base interactions energy: -204.982 where: short stacking energy: -92.551 Base-Backbone interact. energy: -0.795 local terms energy: -93.010778 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -1.194 tors. eta vs tors. theta energy: -27.940 Dist. restrs. and SS energy: 14.523 (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: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -337.781840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.781840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.105394 (E_RNA) where: Base-Base interactions energy: -234.229 where: short stacking energy: -103.961 Base-Backbone interact. energy: -0.019 local terms energy: -103.857280 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -5.606 tors. eta vs tors. theta energy: -31.814 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -262.392651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.392651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.381423 (E_RNA) where: Base-Base interactions energy: -187.602 where: short stacking energy: -77.842 Base-Backbone interact. energy: -0.093 local terms energy: -91.686573 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -20.011 Dist. restrs. and SS energy: 16.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -395.477094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.477094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.822919 (E_RNA) where: Base-Base interactions energy: -273.146 where: short stacking energy: -119.071 Base-Backbone interact. energy: -0.009 local terms energy: -122.668383 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -388.250394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.250394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.379988 (E_RNA) where: Base-Base interactions energy: -263.111 where: short stacking energy: -113.026 Base-Backbone interact. energy: -0.247 local terms energy: -125.022128 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -35.026 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -375.551781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.551781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.594980 (E_RNA) where: Base-Base interactions energy: -253.841 where: short stacking energy: -121.057 Base-Backbone interact. energy: -0.290 local terms energy: -121.463771 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -36.019 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: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -375.367903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.367903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.649175 (E_RNA) where: Base-Base interactions energy: -269.287 where: short stacking energy: -118.900 Base-Backbone interact. energy: -0.523 local terms energy: -105.839793 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -34.731 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: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -370.271844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.271844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.913710 (E_RNA) where: Base-Base interactions energy: -246.680 where: short stacking energy: -111.392 Base-Backbone interact. energy: -0.413 local terms energy: -123.820301 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -348.255797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.255797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.343363 (E_RNA) where: Base-Base interactions energy: -247.207 where: short stacking energy: -109.647 Base-Backbone interact. energy: 2.249 local terms energy: -103.386043 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -29.133 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -345.702007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.702007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.743029 (E_RNA) where: Base-Base interactions energy: -236.472 where: short stacking energy: -109.063 Base-Backbone interact. energy: -0.743 local terms energy: -108.527417 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -296.847370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.847370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.443309 (E_RNA) where: Base-Base interactions energy: -215.530 where: short stacking energy: -86.631 Base-Backbone interact. energy: -0.175 local terms energy: -95.738618 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -24.164 Dist. restrs. and SS energy: 14.596 (S_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: -343.436212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.436212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.989126 (E_RNA) where: Base-Base interactions energy: -238.519 where: short stacking energy: -107.933 Base-Backbone interact. energy: 0.195 local terms energy: -105.664664 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -28.035 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -280.729161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.729161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.982702 (E_RNA) where: Base-Base interactions energy: -196.654 where: short stacking energy: -85.498 Base-Backbone interact. energy: -0.662 local terms energy: -99.666645 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -23.793 Dist. restrs. and SS energy: 16.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -391.121441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.121441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.380516 (E_RNA) where: Base-Base interactions energy: -269.508 where: short stacking energy: -122.129 Base-Backbone interact. energy: -0.000 local terms energy: -121.872545 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -389.749346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.749346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.996874 (E_RNA) where: Base-Base interactions energy: -264.406 where: short stacking energy: -121.866 Base-Backbone interact. energy: -0.288 local terms energy: -125.302702 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -367.699124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.699124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.911529 (E_RNA) where: Base-Base interactions energy: -254.735 where: short stacking energy: -109.327 Base-Backbone interact. energy: -0.260 local terms energy: -112.916057 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -32.713 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: 25 Temperature: 1.050000 Total energy: -364.041545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.041545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.468717 (E_RNA) where: Base-Base interactions energy: -254.948 where: short stacking energy: -106.864 Base-Backbone interact. energy: -0.049 local terms energy: -109.471625 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -32.084 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: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -375.690127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.690127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.768613 (E_RNA) where: Base-Base interactions energy: -251.391 where: short stacking energy: -116.141 Base-Backbone interact. energy: -0.739 local terms energy: -123.638703 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -32.894 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -359.975219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.975219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.517843 (E_RNA) where: Base-Base interactions energy: -240.581 where: short stacking energy: -110.217 Base-Backbone interact. energy: -0.009 local terms energy: -119.927801 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -31.890 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -353.067089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.067089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.216743 (E_RNA) where: Base-Base interactions energy: -236.021 where: short stacking energy: -109.826 Base-Backbone interact. energy: -0.541 local terms energy: -116.655280 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -35.559 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: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -343.891449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.891449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.863394 (E_RNA) where: Base-Base interactions energy: -237.930 where: short stacking energy: -102.004 Base-Backbone interact. energy: -0.038 local terms energy: -106.895482 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -29.968 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -296.816797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.816797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.093000 (E_RNA) where: Base-Base interactions energy: -224.037 where: short stacking energy: -88.555 Base-Backbone interact. energy: -1.081 local terms energy: -87.974677 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -10.592 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 16.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -297.818142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.818142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.710943 (E_RNA) where: Base-Base interactions energy: -205.550 where: short stacking energy: -92.184 Base-Backbone interact. energy: -0.351 local terms energy: -106.809386 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -33.039 Dist. restrs. and SS energy: 14.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -394.090854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.090854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.255956 (E_RNA) where: Base-Base interactions energy: -267.241 where: short stacking energy: -115.372 Base-Backbone interact. energy: -0.010 local terms energy: -127.005561 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -382.616924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.616924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.775146 (E_RNA) where: Base-Base interactions energy: -261.179 where: short stacking energy: -111.396 Base-Backbone interact. energy: -0.498 local terms energy: -121.098458 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -372.990727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.990727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.089215 (E_RNA) where: Base-Base interactions energy: -250.601 where: short stacking energy: -107.909 Base-Backbone interact. energy: -0.031 local terms energy: -122.456867 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -34.625 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: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -374.870160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.870160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.988919 (E_RNA) where: Base-Base interactions energy: -253.325 where: short stacking energy: -111.144 Base-Backbone interact. energy: -0.434 local terms energy: -121.230125 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -364.516379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.516379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.571511 (E_RNA) where: Base-Base interactions energy: -245.894 where: short stacking energy: -104.898 Base-Backbone interact. energy: -0.416 local terms energy: -118.261878 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -29.446 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -363.159430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.159430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.253733 (E_RNA) where: Base-Base interactions energy: -246.386 where: short stacking energy: -108.992 Base-Backbone interact. energy: -0.313 local terms energy: -116.554181 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -37.137 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: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -348.790520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.790520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.356389 (E_RNA) where: Base-Base interactions energy: -236.182 where: short stacking energy: -106.653 Base-Backbone interact. energy: -0.243 local terms energy: -112.932102 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -30.425 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: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -343.141947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.141947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.356481 (E_RNA) where: Base-Base interactions energy: -232.266 where: short stacking energy: -101.190 Base-Backbone interact. energy: -0.022 local terms energy: -111.067791 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -31.246 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -291.693638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.693638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.364816 (E_RNA) where: Base-Base interactions energy: -217.706 where: short stacking energy: -86.603 Base-Backbone interact. energy: -0.342 local terms energy: -91.316819 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -27.250 Dist. restrs. and SS energy: 17.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -271.883775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.883775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.785901 (E_RNA) where: Base-Base interactions energy: -206.475 where: short stacking energy: -81.821 Base-Backbone interact. energy: -0.406 local terms energy: -78.904460 where: bonds (distance) C4'-P energy: -9.445 bonds (distance) P-C4' energy: -14.153 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -20.237 Dist. restrs. and SS energy: 13.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -389.693349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.693349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.747826 (E_RNA) where: Base-Base interactions energy: -267.264 where: short stacking energy: -117.654 Base-Backbone interact. energy: -2.142 local terms energy: -120.341844 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -385.368200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.368200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.584884 (E_RNA) where: Base-Base interactions energy: -264.278 where: short stacking energy: -118.258 Base-Backbone interact. energy: -0.148 local terms energy: -121.159025 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -376.559031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.559031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.826403 (E_RNA) where: Base-Base interactions energy: -251.312 where: short stacking energy: -113.038 Base-Backbone interact. energy: -0.752 local terms energy: -124.762650 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -34.854 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: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -368.777963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.777963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.057717 (E_RNA) where: Base-Base interactions energy: -252.668 where: short stacking energy: -112.930 Base-Backbone interact. energy: -0.079 local terms energy: -116.310695 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -357.988159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.988159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.407193 (E_RNA) where: Base-Base interactions energy: -247.224 where: short stacking energy: -108.992 Base-Backbone interact. energy: -0.006 local terms energy: -111.177012 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -34.963 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: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -346.744824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.744824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.816800 (E_RNA) where: Base-Base interactions energy: -229.975 where: short stacking energy: -107.318 Base-Backbone interact. energy: -0.004 local terms energy: -116.837989 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -32.957 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -348.687487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.687487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.776225 (E_RNA) where: Base-Base interactions energy: -242.349 where: short stacking energy: -103.075 Base-Backbone interact. energy: -0.721 local terms energy: -105.706410 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -34.248 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: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -349.632897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.632897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.879429 (E_RNA) where: Base-Base interactions energy: -233.726 where: short stacking energy: -108.114 Base-Backbone interact. energy: -0.048 local terms energy: -116.105874 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -31.750 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -282.188063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.188063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.064967 (E_RNA) where: Base-Base interactions energy: -216.637 where: short stacking energy: -80.139 Base-Backbone interact. energy: -0.039 local terms energy: -80.388447 where: bonds (distance) C4'-P energy: -11.636 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -21.765 Dist. restrs. and SS energy: 14.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -263.896208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.896208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.601778 (E_RNA) where: Base-Base interactions energy: -191.862 where: short stacking energy: -75.798 Base-Backbone interact. energy: -0.059 local terms energy: -87.680785 where: bonds (distance) C4'-P energy: -12.543 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -18.969 Dist. restrs. and SS energy: 15.706 (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: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -391.239808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.239808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.403033 (E_RNA) where: Base-Base interactions energy: -267.179 where: short stacking energy: -123.919 Base-Backbone interact. energy: -0.875 local terms energy: -123.349470 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -36.364 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: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -392.759922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.759922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.893743 (E_RNA) where: Base-Base interactions energy: -267.664 where: short stacking energy: -116.476 Base-Backbone interact. energy: -0.631 local terms energy: -124.597997 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -36.284 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: 28 Temperature: 1.000000 Total energy: -382.465302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.465302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.608356 (E_RNA) where: Base-Base interactions energy: -256.081 where: short stacking energy: -111.167 Base-Backbone interact. energy: -0.006 local terms energy: -126.520984 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -37.084 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: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -372.972353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.972353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.360266 (E_RNA) where: Base-Base interactions energy: -263.301 where: short stacking energy: -112.312 Base-Backbone interact. energy: -0.005 local terms energy: -110.054266 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -33.959 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -363.955218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.955218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.204236 (E_RNA) where: Base-Base interactions energy: -255.421 where: short stacking energy: -110.777 Base-Backbone interact. energy: -0.109 local terms energy: -108.674189 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -34.404 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: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -357.000407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.000407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.175791 (E_RNA) where: Base-Base interactions energy: -248.258 where: short stacking energy: -108.659 Base-Backbone interact. energy: -0.414 local terms energy: -108.503078 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -30.957 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -345.733331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.733331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.173341 (E_RNA) where: Base-Base interactions energy: -236.990 where: short stacking energy: -106.241 Base-Backbone interact. energy: -0.087 local terms energy: -109.096447 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -33.368 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: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -344.381056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.381056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.548843 (E_RNA) where: Base-Base interactions energy: -232.446 where: short stacking energy: -100.489 Base-Backbone interact. energy: -0.010 local terms energy: -112.093457 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -31.858 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -272.122399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.122399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.493837 (E_RNA) where: Base-Base interactions energy: -196.661 where: short stacking energy: -79.976 Base-Backbone interact. energy: 0.098 local terms energy: -91.930922 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -22.316 Dist. restrs. and SS energy: 16.371 (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: 28 Temperature: 1.350000 Total energy: -277.044261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.044261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.289238 (E_RNA) where: Base-Base interactions energy: -202.257 where: short stacking energy: -81.563 Base-Backbone interact. energy: -0.126 local terms energy: -89.906040 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -11.488 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -25.341 Dist. restrs. and SS energy: 15.245 (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: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -384.016594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.016594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.063143 (E_RNA) where: Base-Base interactions energy: -258.471 where: short stacking energy: -111.614 Base-Backbone interact. energy: -0.087 local terms energy: -125.504255 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -383.065001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.065001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.090279 (E_RNA) where: Base-Base interactions energy: -258.004 where: short stacking energy: -115.542 Base-Backbone interact. energy: -0.084 local terms energy: -125.002621 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -381.277503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.277503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.398228 (E_RNA) where: Base-Base interactions energy: -266.151 where: short stacking energy: -118.014 Base-Backbone interact. energy: -1.969 local terms energy: -113.277861 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -38.063 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: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -370.185727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.185727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.370303 (E_RNA) where: Base-Base interactions energy: -252.378 where: short stacking energy: -117.480 Base-Backbone interact. energy: -0.022 local terms energy: -117.970335 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -38.231 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: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -362.533568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.533568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.899353 (E_RNA) where: Base-Base interactions energy: -256.720 where: short stacking energy: -109.227 Base-Backbone interact. energy: -0.771 local terms energy: -105.409174 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -33.621 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -357.459611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.459611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.731051 (E_RNA) where: Base-Base interactions energy: -246.576 where: short stacking energy: -103.021 Base-Backbone interact. energy: -0.106 local terms energy: -111.049376 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -34.680 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -347.664742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.664742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.786100 (E_RNA) where: Base-Base interactions energy: -239.031 where: short stacking energy: -105.879 Base-Backbone interact. energy: -0.810 local terms energy: -107.945468 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -29.531 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: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -343.651710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.651710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.894421 (E_RNA) where: Base-Base interactions energy: -238.550 where: short stacking energy: -106.379 Base-Backbone interact. energy: -0.010 local terms energy: -105.333667 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -34.190 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -266.311740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.311740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.153825 (E_RNA) where: Base-Base interactions energy: -198.085 where: short stacking energy: -80.617 Base-Backbone interact. energy: -0.176 local terms energy: -83.893498 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -20.380 Dist. restrs. and SS energy: 15.842 (S_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: -275.511167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.511167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.792075 (E_RNA) where: Base-Base interactions energy: -199.922 where: short stacking energy: -79.119 Base-Backbone interact. energy: -0.022 local terms energy: -91.847823 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -19.839 Dist. restrs. and SS energy: 16.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -388.601311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.601311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.781666 (E_RNA) where: Base-Base interactions energy: -265.966 where: short stacking energy: -119.538 Base-Backbone interact. energy: -0.723 local terms energy: -122.092566 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -35.374 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: 30 Temperature: 0.950000 Total energy: -382.815231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.815231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.928820 (E_RNA) where: Base-Base interactions energy: -254.865 where: short stacking energy: -110.654 Base-Backbone interact. energy: -0.006 local terms energy: -128.058457 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -33.541 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -383.643084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.643084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.875770 (E_RNA) where: Base-Base interactions energy: -262.360 where: short stacking energy: -121.683 Base-Backbone interact. energy: -0.232 local terms energy: -121.284343 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -35.452 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -378.507874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.507874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.828394 (E_RNA) where: Base-Base interactions energy: -258.312 where: short stacking energy: -113.259 Base-Backbone interact. energy: -0.432 local terms energy: -120.084031 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -37.601 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: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -354.428650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.428650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.606993 (E_RNA) where: Base-Base interactions energy: -247.034 where: short stacking energy: -101.383 Base-Backbone interact. energy: -0.075 local terms energy: -107.497882 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -30.716 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -346.781836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.781836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.308658 (E_RNA) where: Base-Base interactions energy: -230.694 where: short stacking energy: -106.865 Base-Backbone interact. energy: -0.020 local terms energy: -116.594794 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -29.158 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -342.100853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.100853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.174185 (E_RNA) where: Base-Base interactions energy: -237.169 where: short stacking energy: -104.286 Base-Backbone interact. energy: -0.539 local terms energy: -104.466029 where: bonds (distance) C4'-P energy: -12.614 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -32.336 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: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -339.727455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.727455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.388335 (E_RNA) where: Base-Base interactions energy: -237.969 where: short stacking energy: -101.377 Base-Backbone interact. energy: 1.028 local terms energy: -103.447393 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -275.265936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.265936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.865301 (E_RNA) where: Base-Base interactions energy: -197.686 where: short stacking energy: -90.557 Base-Backbone interact. energy: -0.123 local terms energy: -89.056197 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 11.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -266.144561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.144561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.874522 (E_RNA) where: Base-Base interactions energy: -195.035 where: short stacking energy: -74.303 Base-Backbone interact. energy: 0.418 local terms energy: -89.257467 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -22.203 Dist. restrs. and SS energy: 17.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -394.588747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.588747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.636817 (E_RNA) where: Base-Base interactions energy: -271.592 where: short stacking energy: -119.857 Base-Backbone interact. energy: -0.153 local terms energy: -122.891605 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -378.842619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.842619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.950717 (E_RNA) where: Base-Base interactions energy: -253.227 where: short stacking energy: -115.499 Base-Backbone interact. energy: -0.060 local terms energy: -125.663297 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -36.568 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: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -375.024419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.024419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.390880 (E_RNA) where: Base-Base interactions energy: -261.515 where: short stacking energy: -121.489 Base-Backbone interact. energy: -0.556 local terms energy: -113.319917 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -373.636789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.636789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.735558 (E_RNA) where: Base-Base interactions energy: -255.753 where: short stacking energy: -109.571 Base-Backbone interact. energy: -0.471 local terms energy: -117.511544 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -33.148 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: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -360.098163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.098163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.556482 (E_RNA) where: Base-Base interactions energy: -240.264 where: short stacking energy: -97.389 Base-Backbone interact. energy: -1.165 local terms energy: -119.127302 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -31.846 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -375.101622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.101622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.213540 (E_RNA) where: Base-Base interactions energy: -256.307 where: short stacking energy: -110.217 Base-Backbone interact. energy: -0.639 local terms energy: -118.267232 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -33.648 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: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -349.244601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.244601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.795501 (E_RNA) where: Base-Base interactions energy: -248.256 where: short stacking energy: -115.731 Base-Backbone interact. energy: 0.646 local terms energy: -102.185236 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -13.668 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -336.503431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.503431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.824453 (E_RNA) where: Base-Base interactions energy: -234.123 where: short stacking energy: -92.059 Base-Backbone interact. energy: -0.186 local terms energy: -102.515310 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -30.719 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -261.272915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.272915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.153990 (E_RNA) where: Base-Base interactions energy: -195.389 where: short stacking energy: -75.880 Base-Backbone interact. energy: 1.203 local terms energy: -80.968488 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -18.895 Dist. restrs. and SS energy: 13.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -267.733692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.733692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.842934 (E_RNA) where: Base-Base interactions energy: -197.598 where: short stacking energy: -79.700 Base-Backbone interact. energy: 0.651 local terms energy: -85.896140 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -17.290 Dist. restrs. and SS energy: 15.109 (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: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -394.704346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.704346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.766511 (E_RNA) where: Base-Base interactions energy: -268.036 where: short stacking energy: -118.162 Base-Backbone interact. energy: -0.148 local terms energy: -126.582409 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -378.187153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.187153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.236657 (E_RNA) where: Base-Base interactions energy: -248.330 where: short stacking energy: -108.117 Base-Backbone interact. energy: -0.711 local terms energy: -129.195739 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -35.373 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: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -385.909506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.909506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.969238 (E_RNA) where: Base-Base interactions energy: -261.361 where: short stacking energy: -117.350 Base-Backbone interact. energy: -0.032 local terms energy: -124.576038 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -37.823 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: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -370.469995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.469995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.861181 (E_RNA) where: Base-Base interactions energy: -251.302 where: short stacking energy: -107.089 Base-Backbone interact. energy: -0.166 local terms energy: -119.393109 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -33.347 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -362.788042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.788042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.838222 (E_RNA) where: Base-Base interactions energy: -248.210 where: short stacking energy: -111.359 Base-Backbone interact. energy: 0.000 local terms energy: -114.628670 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -362.921613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.921613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.035359 (E_RNA) where: Base-Base interactions energy: -239.573 where: short stacking energy: -103.865 Base-Backbone interact. energy: -0.046 local terms energy: -123.415953 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -349.543348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.543348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.933700 (E_RNA) where: Base-Base interactions energy: -238.071 where: short stacking energy: -101.140 Base-Backbone interact. energy: -0.355 local terms energy: -111.506890 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -32.060 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -333.680904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.680904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.812755 (E_RNA) where: Base-Base interactions energy: -232.754 where: short stacking energy: -101.749 Base-Backbone interact. energy: -0.209 local terms energy: -100.849836 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -25.736 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -277.290169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.290169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.971948 (E_RNA) where: Base-Base interactions energy: -193.844 where: short stacking energy: -72.096 Base-Backbone interact. energy: -0.091 local terms energy: -99.037376 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -6.277 tors. eta vs tors. theta energy: -21.199 Dist. restrs. and SS energy: 15.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -267.687251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.687251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.230656 (E_RNA) where: Base-Base interactions energy: -176.938 where: short stacking energy: -77.301 Base-Backbone interact. energy: -0.519 local terms energy: -102.773979 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -25.973 Dist. restrs. and SS energy: 12.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -385.554534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.554534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.592450 (E_RNA) where: Base-Base interactions energy: -265.451 where: short stacking energy: -111.448 Base-Backbone interact. energy: -0.569 local terms energy: -119.572169 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -31.403 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -379.084593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.084593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.302199 (E_RNA) where: Base-Base interactions energy: -259.682 where: short stacking energy: -113.055 Base-Backbone interact. energy: -0.070 local terms energy: -119.549760 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -376.777635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.777635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.047548 (E_RNA) where: Base-Base interactions energy: -254.709 where: short stacking energy: -114.634 Base-Backbone interact. energy: -0.002 local terms energy: -122.336396 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -385.109621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.109621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.197661 (E_RNA) where: Base-Base interactions energy: -266.677 where: short stacking energy: -122.066 Base-Backbone interact. energy: -0.592 local terms energy: -117.928272 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -33.715 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -360.859123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.859123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.094391 (E_RNA) where: Base-Base interactions energy: -247.457 where: short stacking energy: -107.393 Base-Backbone interact. energy: -0.003 local terms energy: -113.633870 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -33.888 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: 33 Temperature: 1.150000 Total energy: -352.083260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.083260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.373917 (E_RNA) where: Base-Base interactions energy: -245.449 where: short stacking energy: -105.540 Base-Backbone interact. energy: -0.002 local terms energy: -106.923616 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -32.121 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -350.659896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.659896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.811030 (E_RNA) where: Base-Base interactions energy: -247.397 where: short stacking energy: -109.685 Base-Backbone interact. energy: -0.012 local terms energy: -103.402483 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -32.577 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -337.240600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.240600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.503125 (E_RNA) where: Base-Base interactions energy: -227.140 where: short stacking energy: -102.524 Base-Backbone interact. energy: -0.417 local terms energy: -109.946515 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -32.875 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: 33 Temperature: 1.300000 Total energy: -282.353563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.353563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.556074 (E_RNA) where: Base-Base interactions energy: -201.054 where: short stacking energy: -92.707 Base-Backbone interact. energy: -0.795 local terms energy: -99.706480 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -26.773 Dist. restrs. and SS energy: 19.203 (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: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -261.061104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.061104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.323125 (E_RNA) where: Base-Base interactions energy: -193.838 where: short stacking energy: -84.630 Base-Backbone interact. energy: -0.697 local terms energy: -81.788200 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: -20.966 Dist. restrs. and SS energy: 15.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -405.181195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.181195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.385113 (E_RNA) where: Base-Base interactions energy: -276.645 where: short stacking energy: -126.526 Base-Backbone interact. energy: -0.791 local terms energy: -127.948431 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -384.501440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.501440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.649558 (E_RNA) where: Base-Base interactions energy: -253.671 where: short stacking energy: -108.170 Base-Backbone interact. energy: -0.835 local terms energy: -130.143150 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -374.556199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.556199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.734017 (E_RNA) where: Base-Base interactions energy: -251.963 where: short stacking energy: -112.871 Base-Backbone interact. energy: -0.242 local terms energy: -122.528362 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -37.381 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: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -382.983494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.983494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.085455 (E_RNA) where: Base-Base interactions energy: -259.145 where: short stacking energy: -122.323 Base-Backbone interact. energy: -0.281 local terms energy: -123.659560 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -35.954 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: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -360.405349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.405349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.643880 (E_RNA) where: Base-Base interactions energy: -241.963 where: short stacking energy: -106.229 Base-Backbone interact. energy: -0.100 local terms energy: -118.581113 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -356.872939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.872939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.021135 (E_RNA) where: Base-Base interactions energy: -247.250 where: short stacking energy: -106.603 Base-Backbone interact. energy: -0.857 local terms energy: -108.914486 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -35.016 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -357.576718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.576718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.667180 (E_RNA) where: Base-Base interactions energy: -243.172 where: short stacking energy: -105.274 Base-Backbone interact. energy: -0.045 local terms energy: -114.450440 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -30.579 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -345.774243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.774243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.092355 (E_RNA) where: Base-Base interactions energy: -229.310 where: short stacking energy: -99.474 Base-Backbone interact. energy: -0.353 local terms energy: -116.429643 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -30.252 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: 34 Temperature: 1.300000 Total energy: -285.824234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.824234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.790676 (E_RNA) where: Base-Base interactions energy: -206.038 where: short stacking energy: -88.198 Base-Backbone interact. energy: -0.024 local terms energy: -94.728750 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -27.611 Dist. restrs. and SS energy: 14.966 (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: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -298.405789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.405789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.548297 (E_RNA) where: Base-Base interactions energy: -204.987 where: short stacking energy: -92.414 Base-Backbone interact. energy: -0.297 local terms energy: -110.263632 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -30.378 Dist. restrs. and SS energy: 17.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -396.516872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.516872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.699789 (E_RNA) where: Base-Base interactions energy: -268.893 where: short stacking energy: -125.014 Base-Backbone interact. energy: -0.045 local terms energy: -127.762010 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -38.027 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: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -386.447406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.447406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.804705 (E_RNA) where: Base-Base interactions energy: -259.941 where: short stacking energy: -119.281 Base-Backbone interact. energy: -0.002 local terms energy: -126.861501 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -38.246 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: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -379.649712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.649712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.933753 (E_RNA) where: Base-Base interactions energy: -259.044 where: short stacking energy: -120.913 Base-Backbone interact. energy: -0.506 local terms energy: -120.383330 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -35.395 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: 35 Temperature: 1.050000 Total energy: -369.390896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.390896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.464549 (E_RNA) where: Base-Base interactions energy: -252.005 where: short stacking energy: -115.781 Base-Backbone interact. energy: -0.576 local terms energy: -116.883568 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -35.449 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: 35 Temperature: 1.100000 Total energy: -359.195638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.195638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.787906 (E_RNA) where: Base-Base interactions energy: -246.722 where: short stacking energy: -103.908 Base-Backbone interact. energy: 0.635 local terms energy: -113.700889 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -31.680 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: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -353.452688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.452688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.674790 (E_RNA) where: Base-Base interactions energy: -233.791 where: short stacking energy: -102.685 Base-Backbone interact. energy: -0.017 local terms energy: -119.866530 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -340.053872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.053872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.136810 (E_RNA) where: Base-Base interactions energy: -235.875 where: short stacking energy: -101.602 Base-Backbone interact. energy: 0.889 local terms energy: -105.150667 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -28.898 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: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -293.513818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.513818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.920228 (E_RNA) where: Base-Base interactions energy: -214.192 where: short stacking energy: -90.332 Base-Backbone interact. energy: -0.499 local terms energy: -94.228914 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -23.439 Dist. restrs. and SS energy: 15.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -340.914568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.914568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.808825 (E_RNA) where: Base-Base interactions energy: -228.736 where: short stacking energy: -99.334 Base-Backbone interact. energy: -0.315 local terms energy: -112.757024 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -28.247 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -273.556446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.556446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.832055 (E_RNA) where: Base-Base interactions energy: -193.396 where: short stacking energy: -73.688 Base-Backbone interact. energy: 0.907 local terms energy: -97.343095 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -22.087 Dist. restrs. and SS energy: 16.276 (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: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -395.858807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.858807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.895056 (E_RNA) where: Base-Base interactions energy: -270.426 where: short stacking energy: -124.625 Base-Backbone interact. energy: -0.628 local terms energy: -124.840829 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -37.471 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: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -380.372530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.372530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.453134 (E_RNA) where: Base-Base interactions energy: -258.871 where: short stacking energy: -116.773 Base-Backbone interact. energy: -0.174 local terms energy: -121.408634 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -32.959 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -383.126301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.126301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.437136 (E_RNA) where: Base-Base interactions energy: -258.541 where: short stacking energy: -112.749 Base-Backbone interact. energy: -0.113 local terms energy: -124.783672 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -37.969 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: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -369.064267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.064267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.068509 (E_RNA) where: Base-Base interactions energy: -250.686 where: short stacking energy: -106.018 Base-Backbone interact. energy: -0.030 local terms energy: -118.352501 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -33.040 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: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -374.681976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.681976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.178776 (E_RNA) where: Base-Base interactions energy: -251.581 where: short stacking energy: -111.456 Base-Backbone interact. energy: -0.002 local terms energy: -123.595803 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -34.658 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: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -362.606328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.606328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.964506 (E_RNA) where: Base-Base interactions energy: -246.799 where: short stacking energy: -117.965 Base-Backbone interact. energy: -0.002 local terms energy: -116.163541 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -33.943 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: 36 Temperature: 1.200000 Total energy: -345.903025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.903025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.046970 (E_RNA) where: Base-Base interactions energy: -238.384 where: short stacking energy: -97.703 Base-Backbone interact. energy: 0.478 local terms energy: -108.140840 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -31.406 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: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -302.478573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.478573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.482794 (E_RNA) where: Base-Base interactions energy: -213.345 where: short stacking energy: -94.968 Base-Backbone interact. energy: 0.720 local terms energy: -105.857622 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -28.012 Dist. restrs. and SS energy: 16.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -339.772541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.772541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.401903 (E_RNA) where: Base-Base interactions energy: -235.338 where: short stacking energy: -106.396 Base-Backbone interact. energy: -0.521 local terms energy: -104.542550 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -264.706635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.706635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.987793 (E_RNA) where: Base-Base interactions energy: -190.020 where: short stacking energy: -74.530 Base-Backbone interact. energy: -0.609 local terms energy: -87.358284 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -17.806 Dist. restrs. and SS energy: 13.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -394.766702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.766702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.965641 (E_RNA) where: Base-Base interactions energy: -270.478 where: short stacking energy: -123.187 Base-Backbone interact. energy: -0.080 local terms energy: -124.407821 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -386.227132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.227132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.483089 (E_RNA) where: Base-Base interactions energy: -272.007 where: short stacking energy: -114.779 Base-Backbone interact. energy: -0.299 local terms energy: -114.176451 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -34.922 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: 37 Temperature: 1.000000 Total energy: -382.695908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.695908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.037229 (E_RNA) where: Base-Base interactions energy: -262.477 where: short stacking energy: -120.185 Base-Backbone interact. energy: -0.089 local terms energy: -120.471209 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -374.835699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.835699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.966312 (E_RNA) where: Base-Base interactions energy: -259.744 where: short stacking energy: -120.922 Base-Backbone interact. energy: -0.021 local terms energy: -115.201283 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -34.717 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -340.912221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.912221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.976780 (E_RNA) where: Base-Base interactions energy: -231.292 where: short stacking energy: -102.799 Base-Backbone interact. energy: -0.040 local terms energy: -109.645666 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -30.465 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: 37 Temperature: 1.150000 Total energy: -353.567406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.567406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.942670 (E_RNA) where: Base-Base interactions energy: -244.102 where: short stacking energy: -111.981 Base-Backbone interact. energy: -0.077 local terms energy: -109.763379 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -33.886 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: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -349.958253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.958253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.206201 (E_RNA) where: Base-Base interactions energy: -229.752 where: short stacking energy: -109.740 Base-Backbone interact. energy: -0.010 local terms energy: -120.444210 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -33.859 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -359.914466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.914466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.147705 (E_RNA) where: Base-Base interactions energy: -246.685 where: short stacking energy: -107.584 Base-Backbone interact. energy: 0.568 local terms energy: -114.029927 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -35.111 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -291.397220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.397220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.054997 (E_RNA) where: Base-Base interactions energy: -208.397 where: short stacking energy: -77.832 Base-Backbone interact. energy: -0.596 local terms energy: -99.061785 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -7.798 tors. eta vs tors. theta energy: -25.615 Dist. restrs. and SS energy: 16.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -236.432650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.432650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.529417 (E_RNA) where: Base-Base interactions energy: -168.036 where: short stacking energy: -71.154 Base-Backbone interact. energy: -0.175 local terms energy: -80.319334 where: bonds (distance) C4'-P energy: -8.256 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -19.511 Dist. restrs. and SS energy: 12.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -402.937922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.937922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.287150 (E_RNA) where: Base-Base interactions energy: -277.767 where: short stacking energy: -126.042 Base-Backbone interact. energy: -1.361 local terms energy: -124.159213 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -379.268715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.268715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.337580 (E_RNA) where: Base-Base interactions energy: -261.399 where: short stacking energy: -115.657 Base-Backbone interact. energy: -0.437 local terms energy: -117.501751 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -33.666 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: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -376.195004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.195004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.480632 (E_RNA) where: Base-Base interactions energy: -249.662 where: short stacking energy: -115.674 Base-Backbone interact. energy: -0.575 local terms energy: -126.244369 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -370.532589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.532589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.716106 (E_RNA) where: Base-Base interactions energy: -246.346 where: short stacking energy: -104.589 Base-Backbone interact. energy: -0.005 local terms energy: -124.365493 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -353.846126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.846126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.159020 (E_RNA) where: Base-Base interactions energy: -244.336 where: short stacking energy: -101.687 Base-Backbone interact. energy: 0.160 local terms energy: -109.983230 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -34.839 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: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -355.248384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.248384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.354302 (E_RNA) where: Base-Base interactions energy: -237.230 where: short stacking energy: -104.174 Base-Backbone interact. energy: -0.006 local terms energy: -118.118542 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -33.824 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: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -346.299707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.299707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.921539 (E_RNA) where: Base-Base interactions energy: -240.841 where: short stacking energy: -107.376 Base-Backbone interact. energy: 0.077 local terms energy: -106.156675 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -335.870508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.870508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.195124 (E_RNA) where: Base-Base interactions energy: -232.355 where: short stacking energy: -102.698 Base-Backbone interact. energy: -0.018 local terms energy: -103.822624 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -30.654 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -288.251532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.251532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.781668 (E_RNA) where: Base-Base interactions energy: -204.314 where: short stacking energy: -87.394 Base-Backbone interact. energy: -0.459 local terms energy: -96.008547 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -26.903 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: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -226.777024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.777024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.101298 (E_RNA) where: Base-Base interactions energy: -160.990 where: short stacking energy: -65.168 Base-Backbone interact. energy: 2.110 local terms energy: -83.221771 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -10.873 Dist. restrs. and SS energy: 15.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -403.502992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.502992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.717490 (E_RNA) where: Base-Base interactions energy: -274.166 where: short stacking energy: -119.759 Base-Backbone interact. energy: -0.021 local terms energy: -129.530602 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -384.257244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.257244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.512038 (E_RNA) where: Base-Base interactions energy: -261.462 where: short stacking energy: -115.974 Base-Backbone interact. energy: -0.482 local terms energy: -122.568464 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -366.081498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.081498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.245721 (E_RNA) where: Base-Base interactions energy: -250.741 where: short stacking energy: -108.529 Base-Backbone interact. energy: -0.734 local terms energy: -114.770485 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -29.790 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -369.089946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.089946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.097044 (E_RNA) where: Base-Base interactions energy: -251.509 where: short stacking energy: -105.859 Base-Backbone interact. energy: -0.003 local terms energy: -117.585833 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -355.709626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.709626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.460448 (E_RNA) where: Base-Base interactions energy: -245.133 where: short stacking energy: -110.095 Base-Backbone interact. energy: 0.369 local terms energy: -111.696028 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -367.366073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.366073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.610239 (E_RNA) where: Base-Base interactions energy: -249.835 where: short stacking energy: -116.707 Base-Backbone interact. energy: -0.495 local terms energy: -117.280381 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -35.564 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: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -356.491405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.491405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.816425 (E_RNA) where: Base-Base interactions energy: -240.109 where: short stacking energy: -114.346 Base-Backbone interact. energy: -0.415 local terms energy: -116.292686 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -33.774 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: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -337.864056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.864056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.109876 (E_RNA) where: Base-Base interactions energy: -231.437 where: short stacking energy: -102.820 Base-Backbone interact. energy: -0.767 local terms energy: -105.905645 where: bonds (distance) C4'-P energy: -10.331 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -32.610 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: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -289.138956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.138956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.757854 (E_RNA) where: Base-Base interactions energy: -198.833 where: short stacking energy: -76.771 Base-Backbone interact. energy: -0.159 local terms energy: -104.766048 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -27.942 Dist. restrs. and SS energy: 14.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -253.417575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.417575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.985576 (E_RNA) where: Base-Base interactions energy: -171.563 where: short stacking energy: -80.180 Base-Backbone interact. energy: -0.275 local terms energy: -97.147775 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 15.568 (S_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: 40 Temperature: 0.900000 Total energy: -393.770017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.770017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.827982 (E_RNA) where: Base-Base interactions energy: -264.705 where: short stacking energy: -118.958 Base-Backbone interact. energy: -0.742 local terms energy: -128.380773 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -33.700 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -390.514171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.514171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.904666 (E_RNA) where: Base-Base interactions energy: -272.447 where: short stacking energy: -119.588 Base-Backbone interact. energy: -0.338 local terms energy: -118.119769 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -367.636375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.636375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.915185 (E_RNA) where: Base-Base interactions energy: -249.026 where: short stacking energy: -106.538 Base-Backbone interact. energy: -0.010 local terms energy: -118.879731 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -31.652 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: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -362.542779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.542779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.664846 (E_RNA) where: Base-Base interactions energy: -249.098 where: short stacking energy: -115.511 Base-Backbone interact. energy: -0.034 local terms energy: -113.533354 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -32.457 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -363.590752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.590752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.612001 (E_RNA) where: Base-Base interactions energy: -260.870 where: short stacking energy: -117.268 Base-Backbone interact. energy: -0.509 local terms energy: -102.232927 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -29.819 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -363.853348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.853348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.082374 (E_RNA) where: Base-Base interactions energy: -260.454 where: short stacking energy: -122.873 Base-Backbone interact. energy: -0.301 local terms energy: -103.328063 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -348.575481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.575481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.953810 (E_RNA) where: Base-Base interactions energy: -233.548 where: short stacking energy: -112.161 Base-Backbone interact. energy: -0.008 local terms energy: -115.398071 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -345.285907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.285907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.615170 (E_RNA) where: Base-Base interactions energy: -237.870 where: short stacking energy: -107.822 Base-Backbone interact. energy: 1.058 local terms energy: -108.803683 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -32.284 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: 40 Temperature: 1.300000 Total energy: -292.021740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.021740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.541982 (E_RNA) where: Base-Base interactions energy: -211.337 where: short stacking energy: -81.430 Base-Backbone interact. energy: -0.068 local terms energy: -96.137095 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -11.320 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -23.494 Dist. restrs. and SS energy: 15.520 (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: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -276.100968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.100968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.490697 (E_RNA) where: Base-Base interactions energy: -199.792 where: short stacking energy: -79.901 Base-Backbone interact. energy: 0.635 local terms energy: -93.334343 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -18.339 Dist. restrs. and SS energy: 16.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -392.501952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.501952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.649934 (E_RNA) where: Base-Base interactions energy: -270.401 where: short stacking energy: -124.881 Base-Backbone interact. energy: -0.174 local terms energy: -122.075255 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -37.656 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: 41 Temperature: 0.950000 Total energy: -379.785783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.785783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.903102 (E_RNA) where: Base-Base interactions energy: -259.420 where: short stacking energy: -114.447 Base-Backbone interact. energy: -0.040 local terms energy: -120.442750 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -391.486966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.486966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.656788 (E_RNA) where: Base-Base interactions energy: -270.702 where: short stacking energy: -121.498 Base-Backbone interact. energy: -0.064 local terms energy: -120.890187 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -366.373472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.373472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.604714 (E_RNA) where: Base-Base interactions energy: -250.999 where: short stacking energy: -110.137 Base-Backbone interact. energy: -0.002 local terms energy: -115.604279 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -356.072672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.072672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.189498 (E_RNA) where: Base-Base interactions energy: -242.044 where: short stacking energy: -108.110 Base-Backbone interact. energy: -0.106 local terms energy: -114.039281 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -34.325 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -354.667732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.667732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.867311 (E_RNA) where: Base-Base interactions energy: -235.952 where: short stacking energy: -101.070 Base-Backbone interact. energy: -0.628 local terms energy: -118.287180 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -35.570 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: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -355.095961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.095961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.265443 (E_RNA) where: Base-Base interactions energy: -239.566 where: short stacking energy: -105.749 Base-Backbone interact. energy: -0.296 local terms energy: -115.403431 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -33.244 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -348.139339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.139339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.347222 (E_RNA) where: Base-Base interactions energy: -245.802 where: short stacking energy: -99.296 Base-Backbone interact. energy: -0.044 local terms energy: -102.501490 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -25.931 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -295.794780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.794780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.005533 (E_RNA) where: Base-Base interactions energy: -218.202 where: short stacking energy: -85.759 Base-Backbone interact. energy: 1.066 local terms energy: -92.869255 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -28.265 Dist. restrs. and SS energy: 14.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -269.208773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.208773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.697267 (E_RNA) where: Base-Base interactions energy: -191.067 where: short stacking energy: -82.323 Base-Backbone interact. energy: 1.067 local terms energy: -97.697040 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -23.340 Dist. restrs. and SS energy: 18.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -398.741993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.741993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.753441 (E_RNA) where: Base-Base interactions energy: -268.609 where: short stacking energy: -124.389 Base-Backbone interact. energy: -0.816 local terms energy: -129.328570 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -38.548 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: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -386.051666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.051666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.179684 (E_RNA) where: Base-Base interactions energy: -263.845 where: short stacking energy: -119.212 Base-Backbone interact. energy: -0.052 local terms energy: -122.282156 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -36.050 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: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -377.974653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.974653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.032832 (E_RNA) where: Base-Base interactions energy: -251.771 where: short stacking energy: -109.951 Base-Backbone interact. energy: -0.063 local terms energy: -126.199666 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -37.979 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: 42 Temperature: 1.050000 Total energy: -366.908475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.908475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.162969 (E_RNA) where: Base-Base interactions energy: -248.815 where: short stacking energy: -114.048 Base-Backbone interact. energy: -0.106 local terms energy: -118.241452 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -34.156 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: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -358.674079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.674079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.865701 (E_RNA) where: Base-Base interactions energy: -251.583 where: short stacking energy: -112.047 Base-Backbone interact. energy: -0.301 local terms energy: -106.981758 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -12.143 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -37.547 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: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -362.581893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.581893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.769565 (E_RNA) where: Base-Base interactions energy: -249.892 where: short stacking energy: -110.275 Base-Backbone interact. energy: -0.322 local terms energy: -112.555833 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -362.064729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.064729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.413183 (E_RNA) where: Base-Base interactions energy: -243.357 where: short stacking energy: -115.922 Base-Backbone interact. energy: -0.015 local terms energy: -119.041101 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -341.314839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.314839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.436427 (E_RNA) where: Base-Base interactions energy: -229.273 where: short stacking energy: -91.276 Base-Backbone interact. energy: -0.142 local terms energy: -112.020637 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -25.885 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -298.821040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.821040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.218963 (E_RNA) where: Base-Base interactions energy: -205.458 where: short stacking energy: -74.869 Base-Backbone interact. energy: -0.963 local terms energy: -105.798373 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -21.922 Dist. restrs. and SS energy: 13.398 (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: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -274.885395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.885395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.398962 (E_RNA) where: Base-Base interactions energy: -195.984 where: short stacking energy: -84.182 Base-Backbone interact. energy: 0.696 local terms energy: -95.110455 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -18.979 Dist. restrs. and SS energy: 15.514 (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: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -392.390445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.390445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.576748 (E_RNA) where: Base-Base interactions energy: -270.386 where: short stacking energy: -120.543 Base-Backbone interact. energy: -0.007 local terms energy: -122.183209 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -35.408 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: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -389.467355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.467355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.475159 (E_RNA) where: Base-Base interactions energy: -263.289 where: short stacking energy: -122.719 Base-Backbone interact. energy: -0.574 local terms energy: -125.611764 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -37.285 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: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -386.564130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.564130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.766888 (E_RNA) where: Base-Base interactions energy: -264.601 where: short stacking energy: -125.616 Base-Backbone interact. energy: -0.305 local terms energy: -121.861317 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -35.848 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: 43 Temperature: 1.050000 Total energy: -372.156415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.156415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.242194 (E_RNA) where: Base-Base interactions energy: -253.049 where: short stacking energy: -108.773 Base-Backbone interact. energy: -0.001 local terms energy: -119.191366 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -366.318999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.318999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.457643 (E_RNA) where: Base-Base interactions energy: -261.344 where: short stacking energy: -106.153 Base-Backbone interact. energy: -0.015 local terms energy: -105.098285 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -6.707 tors. eta vs tors. theta energy: -36.173 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: 43 Temperature: 1.150000 Total energy: -348.466495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.466495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.674444 (E_RNA) where: Base-Base interactions energy: -244.282 where: short stacking energy: -106.633 Base-Backbone interact. energy: -0.301 local terms energy: -104.091179 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -11.221 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -29.624 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -353.406654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.406654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.982297 (E_RNA) where: Base-Base interactions energy: -242.480 where: short stacking energy: -115.922 Base-Backbone interact. energy: -0.515 local terms energy: -110.987491 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -34.111 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: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -335.069858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.069858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.221244 (E_RNA) where: Base-Base interactions energy: -225.941 where: short stacking energy: -95.332 Base-Backbone interact. energy: -1.102 local terms energy: -108.177542 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -28.959 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: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -288.676886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.676886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.793782 (E_RNA) where: Base-Base interactions energy: -210.341 where: short stacking energy: -83.469 Base-Backbone interact. energy: -0.488 local terms energy: -90.964607 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -24.736 Dist. restrs. and SS energy: 13.117 (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: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -280.199195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.199195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.388536 (E_RNA) where: Base-Base interactions energy: -207.543 where: short stacking energy: -83.959 Base-Backbone interact. energy: 2.371 local terms energy: -91.217171 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -8.266 tors. eta vs tors. theta energy: -19.346 Dist. restrs. and SS energy: 16.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -392.625750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.625750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.764955 (E_RNA) where: Base-Base interactions energy: -267.990 where: short stacking energy: -114.067 Base-Backbone interact. energy: -0.111 local terms energy: -124.663147 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -35.090 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -384.923592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.923592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.384465 (E_RNA) where: Base-Base interactions energy: -263.123 where: short stacking energy: -120.109 Base-Backbone interact. energy: -0.614 local terms energy: -121.646983 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -38.137 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: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -388.031584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.031584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.170633 (E_RNA) where: Base-Base interactions energy: -258.121 where: short stacking energy: -122.570 Base-Backbone interact. energy: -0.137 local terms energy: -129.912497 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -371.768704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.768704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.886498 (E_RNA) where: Base-Base interactions energy: -259.477 where: short stacking energy: -112.389 Base-Backbone interact. energy: -0.002 local terms energy: -112.407186 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -34.542 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: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -364.927250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.927250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.109115 (E_RNA) where: Base-Base interactions energy: -252.906 where: short stacking energy: -100.239 Base-Backbone interact. energy: -0.061 local terms energy: -112.141659 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -23.841 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -357.650342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.650342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.663076 (E_RNA) where: Base-Base interactions energy: -245.365 where: short stacking energy: -105.011 Base-Backbone interact. energy: -0.588 local terms energy: -111.710145 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -345.210410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.210410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.352547 (E_RNA) where: Base-Base interactions energy: -241.949 where: short stacking energy: -109.721 Base-Backbone interact. energy: -0.471 local terms energy: -102.932798 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -34.871 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: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -333.517464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.517464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.658003 (E_RNA) where: Base-Base interactions energy: -224.702 where: short stacking energy: -95.002 Base-Backbone interact. energy: -0.045 local terms energy: -108.910941 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -29.701 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: 9, replica: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -282.417483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.417483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.928106 (E_RNA) where: Base-Base interactions energy: -205.057 where: short stacking energy: -89.146 Base-Backbone interact. energy: 0.688 local terms energy: -94.559570 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -12.088 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 16.511 (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: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -279.396543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.396543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.609266 (E_RNA) where: Base-Base interactions energy: -205.012 where: short stacking energy: -70.666 Base-Backbone interact. energy: -0.281 local terms energy: -88.316750 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -11.553 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -21.380 Dist. restrs. and SS energy: 14.213 (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: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -397.008605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.008605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.100760 (E_RNA) where: Base-Base interactions energy: -269.146 where: short stacking energy: -121.360 Base-Backbone interact. energy: -0.874 local terms energy: -127.080118 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -387.516020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.516020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.589789 (E_RNA) where: Base-Base interactions energy: -263.030 where: short stacking energy: -112.906 Base-Backbone interact. energy: 0.766 local terms energy: -125.325835 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -32.609 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: 45 Temperature: 1.000000 Total energy: -376.073906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.073906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.251022 (E_RNA) where: Base-Base interactions energy: -258.959 where: short stacking energy: -117.178 Base-Backbone interact. energy: -0.414 local terms energy: -116.877866 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -33.528 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: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -368.909121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.909121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.245778 (E_RNA) where: Base-Base interactions energy: -251.636 where: short stacking energy: -107.249 Base-Backbone interact. energy: -0.536 local terms energy: -117.074053 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -32.130 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: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -360.592013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.592013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.157025 (E_RNA) where: Base-Base interactions energy: -250.610 where: short stacking energy: -108.311 Base-Backbone interact. energy: 0.903 local terms energy: -111.449999 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -30.031 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: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -358.723851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.723851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.998706 (E_RNA) where: Base-Base interactions energy: -242.182 where: short stacking energy: -106.083 Base-Backbone interact. energy: -0.007 local terms energy: -116.809805 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -38.078 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: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -341.130258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.130258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.308355 (E_RNA) where: Base-Base interactions energy: -231.065 where: short stacking energy: -96.232 Base-Backbone interact. energy: -0.058 local terms energy: -110.185006 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -29.298 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: 45 Temperature: 1.250000 Total energy: -348.880938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.880938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.032805 (E_RNA) where: Base-Base interactions energy: -233.431 where: short stacking energy: -99.399 Base-Backbone interact. energy: 0.214 local terms energy: -115.815518 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -32.521 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: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -288.892030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.892030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.087641 (E_RNA) where: Base-Base interactions energy: -215.732 where: short stacking energy: -86.110 Base-Backbone interact. energy: -0.086 local terms energy: -89.269425 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -5.036 tors. eta vs tors. theta energy: -27.616 Dist. restrs. and SS energy: 16.196 (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: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -282.114762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.114762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.135136 (E_RNA) where: Base-Base interactions energy: -206.882 where: short stacking energy: -85.864 Base-Backbone interact. energy: -0.681 local terms energy: -89.572203 where: bonds (distance) C4'-P energy: -11.835 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -25.819 Dist. restrs. and SS energy: 15.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -393.021143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.021143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.022101 (E_RNA) where: Base-Base interactions energy: -272.634 where: short stacking energy: -117.244 Base-Backbone interact. energy: -0.024 local terms energy: -120.364046 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -33.542 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -390.724874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.724874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.959410 (E_RNA) where: Base-Base interactions energy: -265.063 where: short stacking energy: -121.976 Base-Backbone interact. energy: -0.620 local terms energy: -125.276897 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -34.775 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: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -378.327167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.327167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.522050 (E_RNA) where: Base-Base interactions energy: -263.854 where: short stacking energy: -118.647 Base-Backbone interact. energy: -0.439 local terms energy: -114.229817 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -34.302 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -369.451757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.451757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.588968 (E_RNA) where: Base-Base interactions energy: -250.923 where: short stacking energy: -105.704 Base-Backbone interact. energy: -0.058 local terms energy: -118.607841 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -33.157 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: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -367.357184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.357184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.777064 (E_RNA) where: Base-Base interactions energy: -250.078 where: short stacking energy: -113.140 Base-Backbone interact. energy: -0.002 local terms energy: -117.696920 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -35.703 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -352.829567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.829567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.915891 (E_RNA) where: Base-Base interactions energy: -243.657 where: short stacking energy: -101.708 Base-Backbone interact. energy: -0.357 local terms energy: -108.902319 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -325.339873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.339873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.242826 (E_RNA) where: Base-Base interactions energy: -221.440 where: short stacking energy: -97.288 Base-Backbone interact. energy: -0.248 local terms energy: -104.554778 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -23.447 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -344.005330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.005330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.248215 (E_RNA) where: Base-Base interactions energy: -230.988 where: short stacking energy: -97.424 Base-Backbone interact. energy: -0.000 local terms energy: -113.260100 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -34.659 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -288.603420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.603420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.216628 (E_RNA) where: Base-Base interactions energy: -200.853 where: short stacking energy: -83.250 Base-Backbone interact. energy: -0.363 local terms energy: -101.000585 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -26.552 Dist. restrs. and SS energy: 13.613 (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: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -266.945789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.945789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.302655 (E_RNA) where: Base-Base interactions energy: -194.676 where: short stacking energy: -71.622 Base-Backbone interact. energy: -1.667 local terms energy: -87.959193 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -17.713 Dist. restrs. and SS energy: 17.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -396.164214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.164214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.358800 (E_RNA) where: Base-Base interactions energy: -265.420 where: short stacking energy: -120.614 Base-Backbone interact. energy: -0.149 local terms energy: -130.789733 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -21.591 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: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -380.406683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.406683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.556760 (E_RNA) where: Base-Base interactions energy: -261.052 where: short stacking energy: -117.167 Base-Backbone interact. energy: -0.016 local terms energy: -119.488055 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -33.400 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: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -364.139956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.139956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.387122 (E_RNA) where: Base-Base interactions energy: -246.785 where: short stacking energy: -104.049 Base-Backbone interact. energy: -0.210 local terms energy: -117.392780 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -29.313 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -372.357613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.357613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.678695 (E_RNA) where: Base-Base interactions energy: -251.585 where: short stacking energy: -109.520 Base-Backbone interact. energy: -0.326 local terms energy: -120.768552 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -38.040 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: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -366.789449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.789449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.286351 (E_RNA) where: Base-Base interactions energy: -247.621 where: short stacking energy: -114.099 Base-Backbone interact. energy: -0.001 local terms energy: -119.664308 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -35.760 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: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -347.035367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.035367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.134697 (E_RNA) where: Base-Base interactions energy: -237.928 where: short stacking energy: -100.743 Base-Backbone interact. energy: -0.096 local terms energy: -109.110820 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -32.691 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -345.847435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.847435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.505937 (E_RNA) where: Base-Base interactions energy: -234.987 where: short stacking energy: -99.345 Base-Backbone interact. energy: -0.002 local terms energy: -111.516729 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -31.090 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -352.796787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.796787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.170052 (E_RNA) where: Base-Base interactions energy: -231.720 where: short stacking energy: -105.272 Base-Backbone interact. energy: -0.599 local terms energy: -120.851457 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -34.488 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: 47 Temperature: 1.300000 Total energy: -300.414701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.414701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.344162 (E_RNA) where: Base-Base interactions energy: -210.235 where: short stacking energy: -89.482 Base-Backbone interact. energy: 0.201 local terms energy: -103.309980 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -26.786 Dist. restrs. and SS energy: 12.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -265.240629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.240629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.608585 (E_RNA) where: Base-Base interactions energy: -195.254 where: short stacking energy: -76.488 Base-Backbone interact. energy: -0.084 local terms energy: -83.271099 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -12.466 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -19.877 Dist. restrs. and SS energy: 13.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -394.314179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.314179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.417289 (E_RNA) where: Base-Base interactions energy: -269.900 where: short stacking energy: -125.250 Base-Backbone interact. energy: -0.596 local terms energy: -123.921155 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -395.027571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.027571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.091923 (E_RNA) where: Base-Base interactions energy: -265.966 where: short stacking energy: -122.677 Base-Backbone interact. energy: -0.051 local terms energy: -129.074513 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -383.108017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.108017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.328198 (E_RNA) where: Base-Base interactions energy: -259.395 where: short stacking energy: -114.761 Base-Backbone interact. energy: -1.496 local terms energy: -122.437579 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -37.693 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: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -366.153009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.153009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.396902 (E_RNA) where: Base-Base interactions energy: -250.719 where: short stacking energy: -108.593 Base-Backbone interact. energy: -0.034 local terms energy: -115.643914 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -31.535 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: 48 Temperature: 1.100000 Total energy: -353.836485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.836485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.921970 (E_RNA) where: Base-Base interactions energy: -241.393 where: short stacking energy: -100.642 Base-Backbone interact. energy: 0.825 local terms energy: -113.354527 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -31.360 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -358.769150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.769150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.980899 (E_RNA) where: Base-Base interactions energy: -248.437 where: short stacking energy: -116.022 Base-Backbone interact. energy: -0.361 local terms energy: -110.183579 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -354.962795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.962795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.295128 (E_RNA) where: Base-Base interactions energy: -242.041 where: short stacking energy: -107.839 Base-Backbone interact. energy: -0.005 local terms energy: -113.248285 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -30.080 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -340.311145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.311145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.559459 (E_RNA) where: Base-Base interactions energy: -234.852 where: short stacking energy: -99.195 Base-Backbone interact. energy: -0.001 local terms energy: -105.706229 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -31.250 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: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -296.247164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.247164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.469315 (E_RNA) where: Base-Base interactions energy: -217.443 where: short stacking energy: -91.516 Base-Backbone interact. energy: -0.929 local terms energy: -93.098149 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -30.874 Dist. restrs. and SS energy: 15.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -278.574917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.574917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.413701 (E_RNA) where: Base-Base interactions energy: -207.128 where: short stacking energy: -88.950 Base-Backbone interact. energy: 0.268 local terms energy: -86.554013 where: bonds (distance) C4'-P energy: -8.207 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 14.839 (S_DIST_RNA) chem. 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: -396.680999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.680999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.817621 (E_RNA) where: Base-Base interactions energy: -274.233 where: short stacking energy: -121.069 Base-Backbone interact. energy: -1.210 local terms energy: -121.374246 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -33.412 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: 49 Temperature: 0.950000 Total energy: -386.753790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.753790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.817922 (E_RNA) where: Base-Base interactions energy: -263.891 where: short stacking energy: -118.744 Base-Backbone interact. energy: -0.619 local terms energy: -122.307871 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -371.482872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.482872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.495575 (E_RNA) where: Base-Base interactions energy: -253.694 where: short stacking energy: -114.530 Base-Backbone interact. energy: -0.800 local terms energy: -117.002441 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -35.198 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: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -376.061796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.061796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.261942 (E_RNA) where: Base-Base interactions energy: -251.871 where: short stacking energy: -113.620 Base-Backbone interact. energy: -0.421 local terms energy: -123.970418 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -355.026716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.026716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.057676 (E_RNA) where: Base-Base interactions energy: -248.833 where: short stacking energy: -106.913 Base-Backbone interact. energy: -0.057 local terms energy: -106.168160 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -29.718 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -349.482942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.482942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.534389 (E_RNA) where: Base-Base interactions energy: -239.884 where: short stacking energy: -105.470 Base-Backbone interact. energy: -0.266 local terms energy: -109.384205 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -355.628636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.628636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.862295 (E_RNA) where: Base-Base interactions energy: -233.282 where: short stacking energy: -105.000 Base-Backbone interact. energy: -1.920 local terms energy: -120.660154 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -35.522 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -300.837113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.837113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.333011 (E_RNA) where: Base-Base interactions energy: -214.360 where: short stacking energy: -78.806 Base-Backbone interact. energy: -0.555 local terms energy: -101.417609 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -27.619 Dist. restrs. and SS energy: 15.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -334.906520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.906520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.949840 (E_RNA) where: Base-Base interactions energy: -239.473 where: short stacking energy: -102.034 Base-Backbone interact. energy: 0.297 local terms energy: -95.772992 where: bonds (distance) C4'-P energy: -11.433 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -33.967 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: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -263.126326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.126326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.734705 (E_RNA) where: Base-Base interactions energy: -197.712 where: short stacking energy: -72.640 Base-Backbone interact. energy: -0.537 local terms energy: -82.485423 where: bonds (distance) C4'-P energy: -10.567 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -17.953 Dist. restrs. and SS energy: 17.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -394.688487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.688487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.985549 (E_RNA) where: Base-Base interactions energy: -263.994 where: short stacking energy: -119.886 Base-Backbone interact. energy: 1.018 local terms energy: -132.009702 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -387.105244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.105244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.281890 (E_RNA) where: Base-Base interactions energy: -264.769 where: short stacking energy: -115.698 Base-Backbone interact. energy: -0.631 local terms energy: -121.881824 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -33.027 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: 50 Temperature: 1.000000 Total energy: -384.253547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.253547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.271663 (E_RNA) where: Base-Base interactions energy: -258.630 where: short stacking energy: -121.913 Base-Backbone interact. energy: 0.176 local terms energy: -125.818376 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -38.792 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: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -377.920233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.920233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.111882 (E_RNA) where: Base-Base interactions energy: -256.507 where: short stacking energy: -116.887 Base-Backbone interact. energy: -0.051 local terms energy: -121.554218 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -37.161 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: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -365.855276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.855276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.161129 (E_RNA) where: Base-Base interactions energy: -243.238 where: short stacking energy: -108.510 Base-Backbone interact. energy: -0.007 local terms energy: -122.916337 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -341.999855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.999855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.357638 (E_RNA) where: Base-Base interactions energy: -231.310 where: short stacking energy: -101.396 Base-Backbone interact. energy: -0.740 local terms energy: -110.307055 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -29.229 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: 50 Temperature: 1.200000 Total energy: -358.810083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.810083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.239317 (E_RNA) where: Base-Base interactions energy: -243.408 where: short stacking energy: -113.461 Base-Backbone interact. energy: -0.440 local terms energy: -115.391629 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -37.704 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: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -307.045998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.045998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.981486 (E_RNA) where: Base-Base interactions energy: -226.429 where: short stacking energy: -98.900 Base-Backbone interact. energy: -1.253 local terms energy: -95.299324 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -12.240 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -27.640 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: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -336.389695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.389695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.504371 (E_RNA) where: Base-Base interactions energy: -237.568 where: short stacking energy: -105.909 Base-Backbone interact. energy: -0.006 local terms energy: -98.930670 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -10.966 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -29.946 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: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -272.857701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.857701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.981354 (E_RNA) where: Base-Base interactions energy: -194.678 where: short stacking energy: -84.369 Base-Backbone interact. energy: -0.014 local terms energy: -92.289525 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -24.330 Dist. restrs. and SS energy: 14.124 (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: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -397.096492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.096492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.122253 (E_RNA) where: Base-Base interactions energy: -266.540 where: short stacking energy: -123.606 Base-Backbone interact. energy: -0.011 local terms energy: -130.571578 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -378.619180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.619180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.726477 (E_RNA) where: Base-Base interactions energy: -255.539 where: short stacking energy: -116.053 Base-Backbone interact. energy: -0.291 local terms energy: -122.897083 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -36.792 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: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -375.024259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.024259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.096030 (E_RNA) where: Base-Base interactions energy: -248.927 where: short stacking energy: -112.825 Base-Backbone interact. energy: -0.000 local terms energy: -126.168440 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -36.351 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: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -362.073645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.073645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.391644 (E_RNA) where: Base-Base interactions energy: -247.865 where: short stacking energy: -110.941 Base-Backbone interact. energy: -0.638 local terms energy: -113.889137 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -32.336 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -363.623366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.623366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.732043 (E_RNA) where: Base-Base interactions energy: -245.075 where: short stacking energy: -109.574 Base-Backbone interact. energy: -0.838 local terms energy: -117.818931 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -360.297055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.297055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.587506 (E_RNA) where: Base-Base interactions energy: -240.688 where: short stacking energy: -105.578 Base-Backbone interact. energy: -0.131 local terms energy: -119.768947 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -34.411 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -346.497118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.497118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.257824 (E_RNA) where: Base-Base interactions energy: -224.388 where: short stacking energy: -99.175 Base-Backbone interact. energy: -0.120 local terms energy: -122.750035 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -32.457 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -347.706145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.706145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.815081 (E_RNA) where: Base-Base interactions energy: -249.549 where: short stacking energy: -116.628 Base-Backbone interact. energy: -0.151 local terms energy: -98.114427 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -283.433672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.433672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.749077 (E_RNA) where: Base-Base interactions energy: -202.228 where: short stacking energy: -82.946 Base-Backbone interact. energy: -0.473 local terms energy: -93.048533 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -22.552 Dist. restrs. and SS energy: 12.315 (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: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -264.275421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.275421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.889327 (E_RNA) where: Base-Base interactions energy: -193.226 where: short stacking energy: -78.013 Base-Backbone interact. energy: -0.373 local terms energy: -84.289885 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -20.498 Dist. restrs. and SS energy: 13.614 (S_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: 52 Temperature: 0.900000 Total energy: -386.292949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.292949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.604806 (E_RNA) where: Base-Base interactions energy: -270.518 where: short stacking energy: -120.868 Base-Backbone interact. energy: -1.230 local terms energy: -114.856765 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -37.643 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: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -388.107918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.107918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.548919 (E_RNA) where: Base-Base interactions energy: -262.198 where: short stacking energy: -116.554 Base-Backbone interact. energy: -0.026 local terms energy: -126.324407 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -375.399515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.399515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.457048 (E_RNA) where: Base-Base interactions energy: -252.244 where: short stacking energy: -114.036 Base-Backbone interact. energy: 0.044 local terms energy: -123.257510 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -30.601 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: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -372.628381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.628381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.706896 (E_RNA) where: Base-Base interactions energy: -258.960 where: short stacking energy: -109.547 Base-Backbone interact. energy: -0.304 local terms energy: -113.443799 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -36.514 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: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -371.611581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.611581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.663853 (E_RNA) where: Base-Base interactions energy: -247.836 where: short stacking energy: -112.623 Base-Backbone interact. energy: -1.100 local terms energy: -122.728100 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -360.895204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.895204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.159973 (E_RNA) where: Base-Base interactions energy: -238.830 where: short stacking energy: -104.272 Base-Backbone interact. energy: -0.239 local terms energy: -122.090982 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -32.234 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: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -353.220017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.220017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.677765 (E_RNA) where: Base-Base interactions energy: -235.926 where: short stacking energy: -107.557 Base-Backbone interact. energy: -0.514 local terms energy: -117.237787 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -35.810 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: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -337.144805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.144805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.207119 (E_RNA) where: Base-Base interactions energy: -222.371 where: short stacking energy: -97.528 Base-Backbone interact. energy: -0.317 local terms energy: -114.519921 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -28.178 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -277.163316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.163316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.612193 (E_RNA) where: Base-Base interactions energy: -207.430 where: short stacking energy: -84.140 Base-Backbone interact. energy: -0.595 local terms energy: -83.587151 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -11.540 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -17.933 Dist. restrs. and SS energy: 14.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -267.045432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.045432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.822107 (E_RNA) where: Base-Base interactions energy: -191.936 where: short stacking energy: -79.471 Base-Backbone interact. energy: -0.937 local terms energy: -88.948241 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -18.465 Dist. restrs. and SS energy: 14.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -392.531755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.531755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.787460 (E_RNA) where: Base-Base interactions energy: -255.037 where: short stacking energy: -116.475 Base-Backbone interact. energy: -2.123 local terms energy: -135.626941 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -387.417228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.417228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.666066 (E_RNA) where: Base-Base interactions energy: -267.941 where: short stacking energy: -119.924 Base-Backbone interact. energy: -0.426 local terms energy: -119.298946 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -36.391 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: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -370.963623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.963623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.278036 (E_RNA) where: Base-Base interactions energy: -244.847 where: short stacking energy: -108.060 Base-Backbone interact. energy: -0.332 local terms energy: -126.099109 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -33.543 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -369.149904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.149904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.665401 (E_RNA) where: Base-Base interactions energy: -249.099 where: short stacking energy: -107.815 Base-Backbone interact. energy: -0.004 local terms energy: -120.562755 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -361.218217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.218217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.259618 (E_RNA) where: Base-Base interactions energy: -249.719 where: short stacking energy: -107.454 Base-Backbone interact. energy: -0.102 local terms energy: -111.438133 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -31.004 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: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -364.202411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.202411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.518705 (E_RNA) where: Base-Base interactions energy: -253.653 where: short stacking energy: -114.810 Base-Backbone interact. energy: -0.027 local terms energy: -110.838643 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -34.260 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -356.188149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.188149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.221716 (E_RNA) where: Base-Base interactions energy: -245.335 where: short stacking energy: -104.004 Base-Backbone interact. energy: -0.603 local terms energy: -110.283600 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -31.072 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -339.013600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.013600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.125378 (E_RNA) where: Base-Base interactions energy: -226.221 where: short stacking energy: -105.669 Base-Backbone interact. energy: -0.075 local terms energy: -112.829003 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -30.163 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -276.500490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.500490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.384243 (E_RNA) where: Base-Base interactions energy: -195.113 where: short stacking energy: -82.387 Base-Backbone interact. energy: -0.468 local terms energy: -91.803745 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -21.930 Dist. restrs. and SS energy: 10.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -281.103670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.103670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.452299 (E_RNA) where: Base-Base interactions energy: -207.406 where: short stacking energy: -94.540 Base-Backbone interact. energy: -0.532 local terms energy: -89.513929 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -24.322 Dist. restrs. and SS energy: 16.349 (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: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -382.786754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.786754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.044483 (E_RNA) where: Base-Base interactions energy: -266.348 where: short stacking energy: -125.187 Base-Backbone interact. energy: -0.027 local terms energy: -116.669350 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -34.434 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -383.776463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.776463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.076239 (E_RNA) where: Base-Base interactions energy: -257.299 where: short stacking energy: -114.369 Base-Backbone interact. energy: -0.936 local terms energy: -125.840723 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -34.284 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: 54 Temperature: 1.000000 Total energy: -373.287702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.287702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.745549 (E_RNA) where: Base-Base interactions energy: -258.282 where: short stacking energy: -106.761 Base-Backbone interact. energy: -0.014 local terms energy: -115.449326 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -34.643 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: 4, replica: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -383.226026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.226026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.425004 (E_RNA) where: Base-Base interactions energy: -263.143 where: short stacking energy: -118.040 Base-Backbone interact. energy: -0.002 local terms energy: -120.280607 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -33.927 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -363.718174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.718174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.071377 (E_RNA) where: Base-Base interactions energy: -247.579 where: short stacking energy: -95.377 Base-Backbone interact. energy: -0.127 local terms energy: -116.365101 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -33.590 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: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -370.031245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.031245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.168758 (E_RNA) where: Base-Base interactions energy: -252.587 where: short stacking energy: -110.577 Base-Backbone interact. energy: -0.189 local terms energy: -117.393175 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -33.972 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -333.395464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.395464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.804637 (E_RNA) where: Base-Base interactions energy: -221.543 where: short stacking energy: -98.935 Base-Backbone interact. energy: -0.547 local terms energy: -111.714186 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -31.072 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: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -334.476605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.476605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.967955 (E_RNA) where: Base-Base interactions energy: -233.598 where: short stacking energy: -97.087 Base-Backbone interact. energy: -0.885 local terms energy: -100.484752 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -30.266 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: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -290.285956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.285956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.689307 (E_RNA) where: Base-Base interactions energy: -207.448 where: short stacking energy: -78.224 Base-Backbone interact. energy: 0.105 local terms energy: -99.345911 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -24.471 Dist. restrs. and SS energy: 16.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -286.640638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.640638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.461292 (E_RNA) where: Base-Base interactions energy: -215.303 where: short stacking energy: -74.812 Base-Backbone interact. energy: -1.389 local terms energy: -84.769490 where: bonds (distance) C4'-P energy: -6.772 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -26.567 Dist. restrs. and SS energy: 14.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -389.022075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.022075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.196370 (E_RNA) where: Base-Base interactions energy: -271.880 where: short stacking energy: -125.155 Base-Backbone interact. energy: -0.037 local terms energy: -117.279408 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -36.715 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: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -381.883904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.883904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.972380 (E_RNA) where: Base-Base interactions energy: -257.576 where: short stacking energy: -111.956 Base-Backbone interact. energy: -0.275 local terms energy: -124.120875 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -34.998 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -373.582967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.582967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.947567 (E_RNA) where: Base-Base interactions energy: -246.430 where: short stacking energy: -105.587 Base-Backbone interact. energy: -0.725 local terms energy: -126.792164 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -377.188520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.188520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.482096 (E_RNA) where: Base-Base interactions energy: -259.915 where: short stacking energy: -117.217 Base-Backbone interact. energy: -0.303 local terms energy: -117.264968 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -35.448 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: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -364.642921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.642921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.137686 (E_RNA) where: Base-Base interactions energy: -246.418 where: short stacking energy: -111.295 Base-Backbone interact. energy: -0.348 local terms energy: -118.371103 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -32.699 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: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -356.256887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.256887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.301951 (E_RNA) where: Base-Base interactions energy: -238.330 where: short stacking energy: -107.676 Base-Backbone interact. energy: -0.005 local terms energy: -117.966511 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -32.738 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -346.088007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.088007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.237691 (E_RNA) where: Base-Base interactions energy: -233.482 where: short stacking energy: -99.534 Base-Backbone interact. energy: -0.833 local terms energy: -111.923118 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -33.364 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: 55 Temperature: 1.250000 Total energy: -334.581856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.581856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.888438 (E_RNA) where: Base-Base interactions energy: -233.934 where: short stacking energy: -103.143 Base-Backbone interact. energy: -0.180 local terms energy: -100.774124 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -31.382 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: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -284.918730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.918730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.542759 (E_RNA) where: Base-Base interactions energy: -201.041 where: short stacking energy: -87.227 Base-Backbone interact. energy: -0.351 local terms energy: -99.151107 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -22.399 Dist. restrs. and SS energy: 15.624 (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: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -292.056341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.056341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.441828 (E_RNA) where: Base-Base interactions energy: -209.681 where: short stacking energy: -82.677 Base-Backbone interact. energy: -0.891 local terms energy: -96.869353 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -6.367 tors. eta vs tors. theta energy: -26.070 Dist. restrs. and SS energy: 15.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -395.793447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.793447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.230487 (E_RNA) where: Base-Base interactions energy: -271.450 where: short stacking energy: -122.654 Base-Backbone interact. energy: -0.019 local terms energy: -124.761000 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -36.875 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: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -375.268750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.268750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.537615 (E_RNA) where: Base-Base interactions energy: -256.985 where: short stacking energy: -108.857 Base-Backbone interact. energy: 0.200 local terms energy: -118.751975 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -32.418 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -384.973747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.973747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.076795 (E_RNA) where: Base-Base interactions energy: -262.019 where: short stacking energy: -117.692 Base-Backbone interact. energy: -0.734 local terms energy: -122.323325 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -366.629144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.629144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.832686 (E_RNA) where: Base-Base interactions energy: -246.252 where: short stacking energy: -108.125 Base-Backbone interact. energy: -0.068 local terms energy: -120.512154 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -31.513 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -361.943749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.943749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.048242 (E_RNA) where: Base-Base interactions energy: -252.073 where: short stacking energy: -109.172 Base-Backbone interact. energy: -0.322 local terms energy: -109.653458 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -352.781963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.781963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.071553 (E_RNA) where: Base-Base interactions energy: -241.281 where: short stacking energy: -115.826 Base-Backbone interact. energy: -0.673 local terms energy: -111.117221 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -34.477 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -357.968820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.968820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.984663 (E_RNA) where: Base-Base interactions energy: -244.408 where: short stacking energy: -108.970 Base-Backbone interact. energy: -0.424 local terms energy: -113.153141 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -33.926 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: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -338.877660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.877660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.088934 (E_RNA) where: Base-Base interactions energy: -235.332 where: short stacking energy: -99.761 Base-Backbone interact. energy: -0.012 local terms energy: -103.744372 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -32.490 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -258.091393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.091393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.044623 (E_RNA) where: Base-Base interactions energy: -199.716 where: short stacking energy: -68.601 Base-Backbone interact. energy: -0.586 local terms energy: -72.742427 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -9.928 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -18.431 Dist. restrs. and SS energy: 14.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -265.529985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.529985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.640303 (E_RNA) where: Base-Base interactions energy: -186.944 where: short stacking energy: -75.256 Base-Backbone interact. energy: -0.253 local terms energy: -90.443589 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -18.360 Dist. restrs. and SS energy: 12.110 (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: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -387.894499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.894499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.908955 (E_RNA) where: Base-Base interactions energy: -268.866 where: short stacking energy: -123.680 Base-Backbone interact. energy: -0.618 local terms energy: -118.425347 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -35.735 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: 57 Temperature: 0.950000 Total energy: -384.233608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.233608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.521003 (E_RNA) where: Base-Base interactions energy: -268.044 where: short stacking energy: -116.364 Base-Backbone interact. energy: -0.536 local terms energy: -115.940981 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -32.497 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -375.672825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.672825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.774013 (E_RNA) where: Base-Base interactions energy: -257.284 where: short stacking energy: -110.605 Base-Backbone interact. energy: -0.297 local terms energy: -118.193237 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -33.652 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: 57 Temperature: 1.050000 Total energy: -372.713719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.713719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.923430 (E_RNA) where: Base-Base interactions energy: -246.572 where: short stacking energy: -116.756 Base-Backbone interact. energy: -0.002 local terms energy: -126.350205 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -31.510 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -366.521294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.521294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.875782 (E_RNA) where: Base-Base interactions energy: -250.309 where: short stacking energy: -114.122 Base-Backbone interact. energy: -1.209 local terms energy: -115.357451 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -33.881 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -353.652910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.652910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.879983 (E_RNA) where: Base-Base interactions energy: -236.048 where: short stacking energy: -104.077 Base-Backbone interact. energy: -0.739 local terms energy: -117.092576 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -352.487012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.487012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.524591 (E_RNA) where: Base-Base interactions energy: -238.967 where: short stacking energy: -104.278 Base-Backbone interact. energy: -0.004 local terms energy: -113.553769 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -342.581633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.581633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.747955 (E_RNA) where: Base-Base interactions energy: -231.001 where: short stacking energy: -102.806 Base-Backbone interact. energy: -0.716 local terms energy: -111.030908 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -31.569 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -284.013508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.013508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.550481 (E_RNA) where: Base-Base interactions energy: -197.766 where: short stacking energy: -85.096 Base-Backbone interact. energy: -0.130 local terms energy: -98.655046 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -25.785 Dist. restrs. and SS energy: 12.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -305.159852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.159852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.420926 (E_RNA) where: Base-Base interactions energy: -212.479 where: short stacking energy: -90.029 Base-Backbone interact. energy: -0.118 local terms energy: -107.824019 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -29.184 Dist. restrs. and SS energy: 15.261 (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: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -394.816169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.816169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.916010 (E_RNA) where: Base-Base interactions energy: -269.439 where: short stacking energy: -130.312 Base-Backbone interact. energy: -0.009 local terms energy: -125.468037 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -37.579 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: 58 Temperature: 0.950000 Total energy: -395.494457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.494457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.664364 (E_RNA) where: Base-Base interactions energy: -269.706 where: short stacking energy: -119.810 Base-Backbone interact. energy: -0.316 local terms energy: -125.642586 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -377.920750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.920750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.194544 (E_RNA) where: Base-Base interactions energy: -253.885 where: short stacking energy: -120.143 Base-Backbone interact. energy: -0.013 local terms energy: -124.296259 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -37.324 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: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -374.299872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.299872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.012673 (E_RNA) where: Base-Base interactions energy: -255.836 where: short stacking energy: -119.133 Base-Backbone interact. energy: -0.058 local terms energy: -119.119030 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -36.175 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: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -365.883139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.883139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.883139 (E_RNA) where: Base-Base interactions energy: -242.654 where: short stacking energy: -101.073 Base-Backbone interact. energy: -0.967 local terms energy: -122.261606 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -30.789 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -353.060355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.060355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.691121 (E_RNA) where: Base-Base interactions energy: -237.756 where: short stacking energy: -110.574 Base-Backbone interact. energy: -0.294 local terms energy: -115.641274 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -34.519 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -342.834280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.834280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.843657 (E_RNA) where: Base-Base interactions energy: -226.750 where: short stacking energy: -100.428 Base-Backbone interact. energy: -0.048 local terms energy: -117.045313 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -32.982 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -345.936401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.936401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.100409 (E_RNA) where: Base-Base interactions energy: -229.574 where: short stacking energy: -110.454 Base-Backbone interact. energy: -0.282 local terms energy: -116.244527 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -33.077 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -294.280523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.280523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.112083 (E_RNA) where: Base-Base interactions energy: -215.440 where: short stacking energy: -76.283 Base-Backbone interact. energy: -0.114 local terms energy: -94.557775 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -23.394 Dist. restrs. and SS energy: 15.832 (S_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: 58 Temperature: 1.350000 Total energy: -279.725643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.725643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.530546 (E_RNA) where: Base-Base interactions energy: -199.493 where: short stacking energy: -79.461 Base-Backbone interact. energy: -0.654 local terms energy: -97.383567 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -24.456 Dist. restrs. and SS energy: 17.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -390.711203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.711203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.959861 (E_RNA) where: Base-Base interactions energy: -265.277 where: short stacking energy: -119.146 Base-Backbone interact. energy: -0.121 local terms energy: -125.561911 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -35.300 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -380.480880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.480880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.763493 (E_RNA) where: Base-Base interactions energy: -265.728 where: short stacking energy: -117.175 Base-Backbone interact. energy: -0.680 local terms energy: -114.355708 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -33.817 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -381.217055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.217055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.423615 (E_RNA) where: Base-Base interactions energy: -254.193 where: short stacking energy: -115.996 Base-Backbone interact. energy: -0.004 local terms energy: -127.226352 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -37.815 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -361.579139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.579139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.892025 (E_RNA) where: Base-Base interactions energy: -244.714 where: short stacking energy: -111.413 Base-Backbone interact. energy: -0.697 local terms energy: -116.480553 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -33.496 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: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -356.504667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.504667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.641226 (E_RNA) where: Base-Base interactions energy: -244.642 where: short stacking energy: -110.074 Base-Backbone interact. energy: -0.380 local terms energy: -111.618567 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -31.351 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -344.862023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.862023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.966448 (E_RNA) where: Base-Base interactions energy: -243.943 where: short stacking energy: -105.188 Base-Backbone interact. energy: 1.357 local terms energy: -102.380378 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -27.963 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: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -347.229894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.229894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.354221 (E_RNA) where: Base-Base interactions energy: -235.608 where: short stacking energy: -102.280 Base-Backbone interact. energy: -0.229 local terms energy: -111.516831 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -332.976616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.976616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.081651 (E_RNA) where: Base-Base interactions energy: -220.916 where: short stacking energy: -95.650 Base-Backbone interact. energy: -0.120 local terms energy: -112.045765 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -27.502 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: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -292.251765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.251765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.364615 (E_RNA) where: Base-Base interactions energy: -205.096 where: short stacking energy: -91.697 Base-Backbone interact. energy: -0.132 local terms energy: -104.136519 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -30.679 Dist. restrs. and SS energy: 17.113 (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: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -288.332220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.332220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.030601 (E_RNA) where: Base-Base interactions energy: -191.094 where: short stacking energy: -82.656 Base-Backbone interact. energy: -0.505 local terms energy: -115.431830 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -29.758 Dist. restrs. and SS energy: 18.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -392.075037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.075037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.148941 (E_RNA) where: Base-Base interactions energy: -261.268 where: short stacking energy: -120.088 Base-Backbone interact. energy: -0.117 local terms energy: -130.763355 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -36.520 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: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -382.120910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.120910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.274945 (E_RNA) where: Base-Base interactions energy: -263.235 where: short stacking energy: -116.956 Base-Backbone interact. energy: -0.007 local terms energy: -119.032670 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -390.257751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.257751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.513773 (E_RNA) where: Base-Base interactions energy: -261.675 where: short stacking energy: -123.797 Base-Backbone interact. energy: -0.185 local terms energy: -128.653697 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -38.019 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: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -363.120366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.120366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.279823 (E_RNA) where: Base-Base interactions energy: -250.489 where: short stacking energy: -108.122 Base-Backbone interact. energy: -0.516 local terms energy: -112.274767 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -34.751 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: 60 Temperature: 1.100000 Total energy: -363.811337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.811337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.339456 (E_RNA) where: Base-Base interactions energy: -244.420 where: short stacking energy: -112.837 Base-Backbone interact. energy: -0.002 local terms energy: -119.917223 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -33.721 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: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -352.315130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.315130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.447584 (E_RNA) where: Base-Base interactions energy: -240.643 where: short stacking energy: -98.498 Base-Backbone interact. energy: -0.007 local terms energy: -111.797545 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -336.498593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.498593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.628121 (E_RNA) where: Base-Base interactions energy: -227.187 where: short stacking energy: -101.078 Base-Backbone interact. energy: -0.408 local terms energy: -109.033541 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -345.112036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.112036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.294970 (E_RNA) where: Base-Base interactions energy: -235.139 where: short stacking energy: -102.258 Base-Backbone interact. energy: -1.292 local terms energy: -108.864336 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -31.418 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -282.685192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.685192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.831243 (E_RNA) where: Base-Base interactions energy: -197.552 where: short stacking energy: -81.907 Base-Backbone interact. energy: -0.687 local terms energy: -99.592554 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -20.047 Dist. restrs. and SS energy: 15.146 (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: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -263.552496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.552496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.817449 (E_RNA) where: Base-Base interactions energy: -177.060 where: short stacking energy: -75.710 Base-Backbone interact. energy: -0.098 local terms energy: -94.659679 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -24.622 Dist. restrs. and SS energy: 8.265 (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: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -392.461479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.461479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.588729 (E_RNA) where: Base-Base interactions energy: -261.936 where: short stacking energy: -119.953 Base-Backbone interact. energy: 0.227 local terms energy: -130.879417 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -37.805 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: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -385.775137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.775137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.236505 (E_RNA) where: Base-Base interactions energy: -265.105 where: short stacking energy: -116.790 Base-Backbone interact. energy: 0.002 local terms energy: -121.133981 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -35.578 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: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -376.348629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.348629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.645827 (E_RNA) where: Base-Base interactions energy: -255.967 where: short stacking energy: -113.390 Base-Backbone interact. energy: -0.007 local terms energy: -120.671824 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -35.810 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: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -375.678592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.678592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.922950 (E_RNA) where: Base-Base interactions energy: -255.409 where: short stacking energy: -112.558 Base-Backbone interact. energy: -0.007 local terms energy: -120.507188 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -364.283453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.283453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.519924 (E_RNA) where: Base-Base interactions energy: -242.469 where: short stacking energy: -108.215 Base-Backbone interact. energy: -0.047 local terms energy: -122.004101 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -354.906643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.906643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.507252 (E_RNA) where: Base-Base interactions energy: -239.983 where: short stacking energy: -106.748 Base-Backbone interact. energy: -0.849 local terms energy: -114.675414 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -35.531 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: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -361.162957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.162957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.449951 (E_RNA) where: Base-Base interactions energy: -244.267 where: short stacking energy: -115.080 Base-Backbone interact. energy: -0.007 local terms energy: -117.175515 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -35.946 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: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -349.762819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.762819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.234702 (E_RNA) where: Base-Base interactions energy: -234.800 where: short stacking energy: -102.176 Base-Backbone interact. energy: -0.026 local terms energy: -115.408290 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -31.622 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -298.618983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.618983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.981417 (E_RNA) where: Base-Base interactions energy: -215.333 where: short stacking energy: -85.525 Base-Backbone interact. energy: -0.585 local terms energy: -99.063285 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: 16.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -265.048325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.048325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.500307 (E_RNA) where: Base-Base interactions energy: -177.573 where: short stacking energy: -65.272 Base-Backbone interact. energy: -0.070 local terms energy: -91.856924 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -18.651 Dist. restrs. and SS energy: 4.452 (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: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -386.281872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.281872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.342746 (E_RNA) where: Base-Base interactions energy: -266.381 where: short stacking energy: -115.822 Base-Backbone interact. energy: -0.098 local terms energy: -119.863672 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -32.784 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -380.106273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.106273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.361304 (E_RNA) where: Base-Base interactions energy: -257.882 where: short stacking energy: -115.710 Base-Backbone interact. energy: 0.824 local terms energy: -123.303988 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -31.844 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -382.651154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.651154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.952534 (E_RNA) where: Base-Base interactions energy: -258.240 where: short stacking energy: -114.728 Base-Backbone interact. energy: 0.307 local terms energy: -125.020012 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -365.599145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.599145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.786291 (E_RNA) where: Base-Base interactions energy: -250.462 where: short stacking energy: -110.557 Base-Backbone interact. energy: -0.045 local terms energy: -115.279067 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -365.934124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.934124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.350275 (E_RNA) where: Base-Base interactions energy: -250.573 where: short stacking energy: -107.265 Base-Backbone interact. energy: -0.089 local terms energy: -115.688308 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -362.425340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.425340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.564151 (E_RNA) where: Base-Base interactions energy: -247.996 where: short stacking energy: -113.568 Base-Backbone interact. energy: -0.007 local terms energy: -114.560623 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -32.091 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -347.172593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.172593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.331749 (E_RNA) where: Base-Base interactions energy: -239.961 where: short stacking energy: -109.689 Base-Backbone interact. energy: -0.059 local terms energy: -107.311287 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -30.607 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: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -342.989938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.989938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.121346 (E_RNA) where: Base-Base interactions energy: -230.562 where: short stacking energy: -104.723 Base-Backbone interact. energy: -0.090 local terms energy: -112.468793 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -30.087 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -314.396720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.396720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.715861 (E_RNA) where: Base-Base interactions energy: -225.884 where: short stacking energy: -89.421 Base-Backbone interact. energy: 0.095 local terms energy: -88.927144 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -25.248 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -254.293356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.293356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.893475 (E_RNA) where: Base-Base interactions energy: -179.699 where: short stacking energy: -61.304 Base-Backbone interact. energy: 0.376 local terms energy: -84.571032 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -17.870 Dist. restrs. and SS energy: 9.600 (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: 63 Temperature: 0.900000 Total energy: -394.846820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.846820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.089511 (E_RNA) where: Base-Base interactions energy: -264.300 where: short stacking energy: -122.007 Base-Backbone interact. energy: -0.183 local terms energy: -130.606674 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -38.048 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: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -390.264069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.264069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.384657 (E_RNA) where: Base-Base interactions energy: -263.899 where: short stacking energy: -120.710 Base-Backbone interact. energy: -0.002 local terms energy: -126.484018 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -381.931446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.931446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.976536 (E_RNA) where: Base-Base interactions energy: -260.587 where: short stacking energy: -110.147 Base-Backbone interact. energy: -0.051 local terms energy: -121.338842 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -33.053 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -377.031476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.031476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.067580 (E_RNA) where: Base-Base interactions energy: -262.467 where: short stacking energy: -122.968 Base-Backbone interact. energy: -0.581 local terms energy: -114.019392 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -36.774 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: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -364.664776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.664776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.758371 (E_RNA) where: Base-Base interactions energy: -243.208 where: short stacking energy: -105.890 Base-Backbone interact. energy: -0.021 local terms energy: -121.529215 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -33.981 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: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -368.193787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.193787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.294625 (E_RNA) where: Base-Base interactions energy: -250.689 where: short stacking energy: -117.133 Base-Backbone interact. energy: -0.713 local terms energy: -116.892178 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -34.883 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -345.522057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.522057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.741741 (E_RNA) where: Base-Base interactions energy: -241.628 where: short stacking energy: -105.067 Base-Backbone interact. energy: -0.069 local terms energy: -104.044683 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -33.433 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: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -330.525148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.525148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.702706 (E_RNA) where: Base-Base interactions energy: -230.777 where: short stacking energy: -93.521 Base-Backbone interact. energy: 0.473 local terms energy: -100.398842 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -29.569 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -327.361826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.361826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.461807 (E_RNA) where: Base-Base interactions energy: -223.942 where: short stacking energy: -103.227 Base-Backbone interact. energy: -0.996 local terms energy: -102.523607 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -32.166 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -250.741307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.741307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.491055 (E_RNA) where: Base-Base interactions energy: -187.129 where: short stacking energy: -72.477 Base-Backbone interact. energy: -1.114 local terms energy: -74.247608 where: bonds (distance) C4'-P energy: -10.803 bonds (distance) P-C4' energy: -12.322 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -15.710 Dist. restrs. and SS energy: 11.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -391.526603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.526603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.598055 (E_RNA) where: Base-Base interactions energy: -269.705 where: short stacking energy: -119.508 Base-Backbone interact. energy: -0.002 local terms energy: -121.890768 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -387.423114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.423114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.496771 (E_RNA) where: Base-Base interactions energy: -260.063 where: short stacking energy: -114.073 Base-Backbone interact. energy: -1.812 local terms energy: -125.622349 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -38.029 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: 64 Temperature: 1.000000 Total energy: -376.445479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.445479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.710043 (E_RNA) where: Base-Base interactions energy: -263.507 where: short stacking energy: -115.066 Base-Backbone interact. energy: -0.624 local terms energy: -112.579427 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -33.465 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: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -382.422849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.422849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.653901 (E_RNA) where: Base-Base interactions energy: -257.358 where: short stacking energy: -118.743 Base-Backbone interact. energy: -0.446 local terms energy: -124.850242 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -371.303868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.303868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.502719 (E_RNA) where: Base-Base interactions energy: -255.045 where: short stacking energy: -114.270 Base-Backbone interact. energy: -0.150 local terms energy: -116.308192 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -32.231 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -365.040871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.040871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.340891 (E_RNA) where: Base-Base interactions energy: -249.366 where: short stacking energy: -107.978 Base-Backbone interact. energy: -0.014 local terms energy: -115.961527 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -34.875 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: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -341.008887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.008887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.356940 (E_RNA) where: Base-Base interactions energy: -231.305 where: short stacking energy: -97.186 Base-Backbone interact. energy: -0.130 local terms energy: -109.922017 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -32.187 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: 64 Temperature: 1.250000 Total energy: -327.667215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.667215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.904657 (E_RNA) where: Base-Base interactions energy: -222.429 where: short stacking energy: -101.026 Base-Backbone interact. energy: -0.154 local terms energy: -105.321371 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -25.046 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: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -344.357444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.357444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.560770 (E_RNA) where: Base-Base interactions energy: -236.482 where: short stacking energy: -103.795 Base-Backbone interact. energy: -0.153 local terms energy: -107.926124 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -29.622 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: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -280.559657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.559657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.549507 (E_RNA) where: Base-Base interactions energy: -207.199 where: short stacking energy: -87.761 Base-Backbone interact. energy: -0.132 local terms energy: -87.218131 where: bonds (distance) C4'-P energy: -9.708 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -23.557 Dist. restrs. and SS energy: 13.990 (S_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: 65 Temperature: 0.900000 Total energy: -399.303667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.303667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.345484 (E_RNA) where: Base-Base interactions energy: -272.734 where: short stacking energy: -127.486 Base-Backbone interact. energy: -0.013 local terms energy: -126.598944 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -35.946 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: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -385.364501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.364501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.578137 (E_RNA) where: Base-Base interactions energy: -258.125 where: short stacking energy: -123.690 Base-Backbone interact. energy: -0.143 local terms energy: -127.310218 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -37.446 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: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -371.154986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.154986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.488348 (E_RNA) where: Base-Base interactions energy: -255.692 where: short stacking energy: -110.523 Base-Backbone interact. energy: -0.043 local terms energy: -115.753491 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -36.802 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: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -374.652354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.652354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.829187 (E_RNA) where: Base-Base interactions energy: -254.900 where: short stacking energy: -118.343 Base-Backbone interact. energy: -0.183 local terms energy: -119.746384 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -35.584 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: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -364.381039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.381039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.530173 (E_RNA) where: Base-Base interactions energy: -255.207 where: short stacking energy: -114.731 Base-Backbone interact. energy: -0.004 local terms energy: -109.319215 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -34.248 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: 65 Temperature: 1.150000 Total energy: -351.831085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.831085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.007661 (E_RNA) where: Base-Base interactions energy: -247.214 where: short stacking energy: -110.286 Base-Backbone interact. energy: -0.002 local terms energy: -104.792585 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -35.079 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: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -350.117820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.117820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.307154 (E_RNA) where: Base-Base interactions energy: -234.761 where: short stacking energy: -97.758 Base-Backbone interact. energy: -1.460 local terms energy: -114.086274 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -33.868 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -352.928467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.928467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.334349 (E_RNA) where: Base-Base interactions energy: -249.305 where: short stacking energy: -108.766 Base-Backbone interact. energy: 1.051 local terms energy: -105.080174 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -331.944903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.944903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.404688 (E_RNA) where: Base-Base interactions energy: -227.454 where: short stacking energy: -106.932 Base-Backbone interact. energy: -0.001 local terms energy: -104.949403 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -28.092 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: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -253.746845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.746845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.798210 (E_RNA) where: Base-Base interactions energy: -176.672 where: short stacking energy: -74.091 Base-Backbone interact. energy: -0.259 local terms energy: -89.866904 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -18.483 Dist. restrs. and SS energy: 13.051 (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: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -398.214105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.214105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.313546 (E_RNA) where: Base-Base interactions energy: -279.582 where: short stacking energy: -130.335 Base-Backbone interact. energy: -0.212 local terms energy: -118.519372 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -386.296521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.296521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.372454 (E_RNA) where: Base-Base interactions energy: -266.586 where: short stacking energy: -126.048 Base-Backbone interact. energy: -0.379 local terms energy: -119.407164 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -38.540 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: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -364.590076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.590076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.647068 (E_RNA) where: Base-Base interactions energy: -241.610 where: short stacking energy: -107.415 Base-Backbone interact. energy: -0.227 local terms energy: -122.809952 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -34.366 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: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -376.467987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.467987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.624799 (E_RNA) where: Base-Base interactions energy: -250.829 where: short stacking energy: -109.093 Base-Backbone interact. energy: -0.661 local terms energy: -125.134861 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -37.211 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: 66 Temperature: 1.100000 Total energy: -363.818893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.818893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.065888 (E_RNA) where: Base-Base interactions energy: -246.464 where: short stacking energy: -110.401 Base-Backbone interact. energy: -0.295 local terms energy: -117.306927 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -34.205 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -353.775833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.775833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.902505 (E_RNA) where: Base-Base interactions energy: -248.962 where: short stacking energy: -117.243 Base-Backbone interact. energy: -0.308 local terms energy: -104.632882 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -334.311871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.311871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.415849 (E_RNA) where: Base-Base interactions energy: -232.864 where: short stacking energy: -104.484 Base-Backbone interact. energy: -0.063 local terms energy: -101.488809 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -29.287 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: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -351.822247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.822247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.962637 (E_RNA) where: Base-Base interactions energy: -240.517 where: short stacking energy: -105.754 Base-Backbone interact. energy: 0.926 local terms energy: -112.372444 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -33.404 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: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -335.169568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.169568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.384555 (E_RNA) where: Base-Base interactions energy: -235.069 where: short stacking energy: -107.123 Base-Backbone interact. energy: -0.219 local terms energy: -100.096462 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -32.747 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: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -251.034780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.034780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.083284 (E_RNA) where: Base-Base interactions energy: -174.773 where: short stacking energy: -67.818 Base-Backbone interact. energy: -0.870 local terms energy: -89.440566 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -16.463 Dist. restrs. and SS energy: 14.049 (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: 67 Temperature: 0.900000 Total energy: -394.725792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.725792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.818444 (E_RNA) where: Base-Base interactions energy: -267.189 where: short stacking energy: -124.346 Base-Backbone interact. energy: -0.239 local terms energy: -127.390392 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -36.646 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: 67 Temperature: 0.950000 Total energy: -379.560955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.560955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.753727 (E_RNA) where: Base-Base interactions energy: -252.934 where: short stacking energy: -112.528 Base-Backbone interact. energy: -0.420 local terms energy: -126.399356 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -372.432087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.432087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.654529 (E_RNA) where: Base-Base interactions energy: -249.510 where: short stacking energy: -118.368 Base-Backbone interact. energy: -0.488 local terms energy: -122.656149 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -368.632525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.632525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.248816 (E_RNA) where: Base-Base interactions energy: -255.082 where: short stacking energy: -112.244 Base-Backbone interact. energy: 0.205 local terms energy: -114.371384 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -365.532328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.532328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.713482 (E_RNA) where: Base-Base interactions energy: -248.268 where: short stacking energy: -111.764 Base-Backbone interact. energy: -0.756 local terms energy: -116.688686 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -32.214 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -349.991149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.991149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.277420 (E_RNA) where: Base-Base interactions energy: -246.784 where: short stacking energy: -116.140 Base-Backbone interact. energy: -0.337 local terms energy: -103.156467 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -28.881 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: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -346.830484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.830484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.401413 (E_RNA) where: Base-Base interactions energy: -233.042 where: short stacking energy: -103.570 Base-Backbone interact. energy: -0.190 local terms energy: -114.168751 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -31.257 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -350.516560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.516560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.579993 (E_RNA) where: Base-Base interactions energy: -241.542 where: short stacking energy: -106.601 Base-Backbone interact. energy: -0.001 local terms energy: -109.037305 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -338.772427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.772427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.915264 (E_RNA) where: Base-Base interactions energy: -231.289 where: short stacking energy: -100.898 Base-Backbone interact. energy: -0.289 local terms energy: -107.336484 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -27.299 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: 67 Temperature: 1.350000 Total energy: -268.016318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.016318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.820855 (E_RNA) where: Base-Base interactions energy: -183.041 where: short stacking energy: -83.441 Base-Backbone interact. energy: -0.404 local terms energy: -98.375838 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -20.308 Dist. restrs. and SS energy: 13.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -390.539672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.539672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.764151 (E_RNA) where: Base-Base interactions energy: -263.490 where: short stacking energy: -115.482 Base-Backbone interact. energy: -0.817 local terms energy: -126.457642 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -34.475 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -394.732127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.732127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.901635 (E_RNA) where: Base-Base interactions energy: -263.976 where: short stacking energy: -128.704 Base-Backbone interact. energy: -0.000 local terms energy: -130.924924 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -36.789 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: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -377.928911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.928911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.391377 (E_RNA) where: Base-Base interactions energy: -258.887 where: short stacking energy: -122.547 Base-Backbone interact. energy: -0.756 local terms energy: -118.748556 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -35.712 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: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -366.065537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.065537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.218737 (E_RNA) where: Base-Base interactions energy: -246.856 where: short stacking energy: -110.923 Base-Backbone interact. energy: -0.011 local terms energy: -119.351885 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -366.005430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.005430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.208861 (E_RNA) where: Base-Base interactions energy: -246.541 where: short stacking energy: -111.474 Base-Backbone interact. energy: -0.049 local terms energy: -119.618951 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -33.992 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: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -346.770079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.770079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.244305 (E_RNA) where: Base-Base interactions energy: -237.303 where: short stacking energy: -103.736 Base-Backbone interact. energy: -0.329 local terms energy: -109.612663 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -32.020 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -342.850203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.850203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.138467 (E_RNA) where: Base-Base interactions energy: -231.566 where: short stacking energy: -102.617 Base-Backbone interact. energy: -0.056 local terms energy: -111.516684 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -32.326 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: 68 Temperature: 1.250000 Total energy: -334.084818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.084818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.549237 (E_RNA) where: Base-Base interactions energy: -226.499 where: short stacking energy: -105.778 Base-Backbone interact. energy: -0.006 local terms energy: -108.044464 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -33.603 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -336.629194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.629194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.723249 (E_RNA) where: Base-Base interactions energy: -228.079 where: short stacking energy: -96.404 Base-Backbone interact. energy: -0.553 local terms energy: -108.090732 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -32.489 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -265.541061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.541061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.746362 (E_RNA) where: Base-Base interactions energy: -202.518 where: short stacking energy: -84.822 Base-Backbone interact. energy: -0.006 local terms energy: -78.222641 where: bonds (distance) C4'-P energy: -10.334 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -28.664 Dist. restrs. and SS energy: 15.205 (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: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -395.457339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.457339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.591372 (E_RNA) where: Base-Base interactions energy: -265.939 where: short stacking energy: -124.486 Base-Backbone interact. energy: -0.365 local terms energy: -129.287390 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -374.269307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.269307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.394235 (E_RNA) where: Base-Base interactions energy: -254.868 where: short stacking energy: -115.333 Base-Backbone interact. energy: -0.449 local terms energy: -119.077698 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -36.043 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: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -363.015312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.015312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.143201 (E_RNA) where: Base-Base interactions energy: -238.048 where: short stacking energy: -111.342 Base-Backbone interact. energy: -1.771 local terms energy: -123.324288 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -32.996 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: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -372.632471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.632471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.704063 (E_RNA) where: Base-Base interactions energy: -258.737 where: short stacking energy: -110.747 Base-Backbone interact. energy: -0.094 local terms energy: -113.873459 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -370.506206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.506206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.745708 (E_RNA) where: Base-Base interactions energy: -249.827 where: short stacking energy: -111.701 Base-Backbone interact. energy: -0.634 local terms energy: -120.284631 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -37.203 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: 69 Temperature: 1.150000 Total energy: -367.223893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.223893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.389334 (E_RNA) where: Base-Base interactions energy: -257.505 where: short stacking energy: -117.367 Base-Backbone interact. energy: -0.397 local terms energy: -109.487351 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -12.552 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -31.731 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -343.994696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.994696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.010919 (E_RNA) where: Base-Base interactions energy: -234.915 where: short stacking energy: -95.753 Base-Backbone interact. energy: 0.006 local terms energy: -109.102011 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -31.067 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -334.782737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.782737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.927532 (E_RNA) where: Base-Base interactions energy: -230.438 where: short stacking energy: -100.602 Base-Backbone interact. energy: -0.114 local terms energy: -104.375863 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -26.811 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: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -333.590299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.590299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.099663 (E_RNA) where: Base-Base interactions energy: -230.914 where: short stacking energy: -102.775 Base-Backbone interact. energy: -1.009 local terms energy: -102.176986 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -32.833 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -292.471239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.471239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.635721 (E_RNA) where: Base-Base interactions energy: -209.536 where: short stacking energy: -86.493 Base-Backbone interact. energy: -0.188 local terms energy: -98.910996 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -25.582 Dist. restrs. and SS energy: 16.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -399.791512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.791512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.920558 (E_RNA) where: Base-Base interactions energy: -265.815 where: short stacking energy: -122.781 Base-Backbone interact. energy: -0.060 local terms energy: -134.046366 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -38.677 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: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -389.504045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.504045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.856029 (E_RNA) where: Base-Base interactions energy: -268.001 where: short stacking energy: -121.510 Base-Backbone interact. energy: -0.027 local terms energy: -121.828550 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -35.016 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -384.055775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.055775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.488096 (E_RNA) where: Base-Base interactions energy: -253.537 where: short stacking energy: -116.939 Base-Backbone interact. energy: -1.526 local terms energy: -129.425001 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -372.971839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.971839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.020532 (E_RNA) where: Base-Base interactions energy: -254.798 where: short stacking energy: -116.847 Base-Backbone interact. energy: -0.001 local terms energy: -118.221888 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -32.500 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -372.610443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.610443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.703625 (E_RNA) where: Base-Base interactions energy: -246.338 where: short stacking energy: -116.020 Base-Backbone interact. energy: -0.190 local terms energy: -126.175007 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -360.362810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.362810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.395019 (E_RNA) where: Base-Base interactions energy: -247.909 where: short stacking energy: -110.513 Base-Backbone interact. energy: -0.378 local terms energy: -112.108129 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -35.589 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: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -355.653640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.653640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.887695 (E_RNA) where: Base-Base interactions energy: -236.760 where: short stacking energy: -102.817 Base-Backbone interact. energy: -0.022 local terms energy: -119.105485 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -340.639255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.639255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.164469 (E_RNA) where: Base-Base interactions energy: -230.174 where: short stacking energy: -100.498 Base-Backbone interact. energy: -0.378 local terms energy: -110.613094 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -27.822 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: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -336.582602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.582602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.252352 (E_RNA) where: Base-Base interactions energy: -227.484 where: short stacking energy: -100.920 Base-Backbone interact. energy: -0.165 local terms energy: -109.603091 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -28.754 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: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -274.310425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.310425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.876899 (E_RNA) where: Base-Base interactions energy: -194.507 where: short stacking energy: -77.964 Base-Backbone interact. energy: -0.280 local terms energy: -99.089937 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -18.484 Dist. restrs. and SS energy: 19.566 (S_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: 71 Temperature: 0.900000 Total energy: -380.823791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.823791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.918407 (E_RNA) where: Base-Base interactions energy: -264.131 where: short stacking energy: -117.607 Base-Backbone interact. energy: -0.042 local terms energy: -116.745348 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -32.989 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: 71 Temperature: 0.950000 Total energy: -386.451272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.451272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.515893 (E_RNA) where: Base-Base interactions energy: -266.815 where: short stacking energy: -118.210 Base-Backbone interact. energy: -0.001 local terms energy: -119.700687 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -375.569270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.569270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.795504 (E_RNA) where: Base-Base interactions energy: -251.573 where: short stacking energy: -118.501 Base-Backbone interact. energy: -0.514 local terms energy: -123.708335 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -35.719 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: 71 Temperature: 1.050000 Total energy: -361.660456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.660456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.216719 (E_RNA) where: Base-Base interactions energy: -245.402 where: short stacking energy: -107.891 Base-Backbone interact. energy: 2.193 local terms energy: -119.006865 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -32.381 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: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -347.877271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.877271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.224748 (E_RNA) where: Base-Base interactions energy: -238.887 where: short stacking energy: -103.746 Base-Backbone interact. energy: -0.537 local terms energy: -108.800619 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -30.465 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: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -352.359958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.359958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.180356 (E_RNA) where: Base-Base interactions energy: -241.739 where: short stacking energy: -108.245 Base-Backbone interact. energy: -1.004 local terms energy: -110.437732 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -29.225 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -348.282880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.282880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.574718 (E_RNA) where: Base-Base interactions energy: -232.446 where: short stacking energy: -98.347 Base-Backbone interact. energy: -0.062 local terms energy: -116.066289 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -33.281 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: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -342.968510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.968510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.060422 (E_RNA) where: Base-Base interactions energy: -238.206 where: short stacking energy: -108.900 Base-Backbone interact. energy: -0.206 local terms energy: -104.648664 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -329.076073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.076073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.361074 (E_RNA) where: Base-Base interactions energy: -231.549 where: short stacking energy: -102.413 Base-Backbone interact. energy: -0.118 local terms energy: -97.694154 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -29.156 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: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -254.923926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.923926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.919462 (E_RNA) where: Base-Base interactions energy: -174.922 where: short stacking energy: -67.025 Base-Backbone interact. energy: -0.507 local terms energy: -99.490107 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -19.514 Dist. restrs. and SS energy: 19.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -392.468341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.468341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.710559 (E_RNA) where: Base-Base interactions energy: -266.309 where: short stacking energy: -123.955 Base-Backbone interact. energy: -0.597 local terms energy: -125.804258 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -37.669 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: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -392.683498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.683498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.850656 (E_RNA) where: Base-Base interactions energy: -272.573 where: short stacking energy: -126.409 Base-Backbone interact. energy: -0.548 local terms energy: -119.729382 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -38.036 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: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -376.760255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.760255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.916191 (E_RNA) where: Base-Base interactions energy: -255.199 where: short stacking energy: -107.758 Base-Backbone interact. energy: -0.046 local terms energy: -121.671143 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -32.307 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: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -362.472204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.472204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.713633 (E_RNA) where: Base-Base interactions energy: -244.435 where: short stacking energy: -107.724 Base-Backbone interact. energy: -0.911 local terms energy: -117.367791 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -35.407 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: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -362.487196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.487196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.807483 (E_RNA) where: Base-Base interactions energy: -249.767 where: short stacking energy: -117.241 Base-Backbone interact. energy: -0.806 local terms energy: -112.234483 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -34.764 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: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -355.505730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.505730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.551569 (E_RNA) where: Base-Base interactions energy: -251.175 where: short stacking energy: -118.421 Base-Backbone interact. energy: -0.282 local terms energy: -104.094054 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -32.902 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: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -353.671656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.671656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.806570 (E_RNA) where: Base-Base interactions energy: -244.167 where: short stacking energy: -111.508 Base-Backbone interact. energy: -0.079 local terms energy: -109.560660 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -33.831 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -342.174325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.174325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.601294 (E_RNA) where: Base-Base interactions energy: -233.475 where: short stacking energy: -107.657 Base-Backbone interact. energy: -0.773 local terms energy: -108.353282 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -33.557 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -320.216066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.216066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.877136 (E_RNA) where: Base-Base interactions energy: -219.051 where: short stacking energy: -94.834 Base-Backbone interact. energy: -0.087 local terms energy: -101.739682 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -29.823 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -255.400577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.400577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.753813 (E_RNA) where: Base-Base interactions energy: -169.818 where: short stacking energy: -68.671 Base-Backbone interact. energy: -0.055 local terms energy: -92.881439 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -22.824 Dist. restrs. and SS energy: 7.353 (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: 73 Temperature: 0.900000 Total energy: -395.355770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.355770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.453673 (E_RNA) where: Base-Base interactions energy: -264.228 where: short stacking energy: -118.326 Base-Backbone interact. energy: -0.156 local terms energy: -131.069315 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -36.483 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: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -389.162623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.162623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.182673 (E_RNA) where: Base-Base interactions energy: -269.986 where: short stacking energy: -121.103 Base-Backbone interact. energy: -0.000 local terms energy: -119.196318 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -33.674 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: 73 Temperature: 1.000000 Total energy: -374.602982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.602982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.643433 (E_RNA) where: Base-Base interactions energy: -254.163 where: short stacking energy: -116.600 Base-Backbone interact. energy: -0.103 local terms energy: -120.377509 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -37.435 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: 73 Temperature: 1.050000 Total energy: -362.285795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.285795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.918760 (E_RNA) where: Base-Base interactions energy: -246.062 where: short stacking energy: -110.641 Base-Backbone interact. energy: -1.243 local terms energy: -115.613831 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -31.329 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -370.530485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.530485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.851071 (E_RNA) where: Base-Base interactions energy: -253.747 where: short stacking energy: -116.313 Base-Backbone interact. energy: -0.216 local terms energy: -116.887496 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -347.720530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.720530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.355649 (E_RNA) where: Base-Base interactions energy: -238.861 where: short stacking energy: -110.667 Base-Backbone interact. energy: -0.003 local terms energy: -109.492063 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -31.532 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -333.450291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.450291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.653610 (E_RNA) where: Base-Base interactions energy: -236.270 where: short stacking energy: -103.172 Base-Backbone interact. energy: 0.553 local terms energy: -97.936654 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -30.471 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: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -342.854216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.854216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.925715 (E_RNA) where: Base-Base interactions energy: -233.675 where: short stacking energy: -106.889 Base-Backbone interact. energy: -0.283 local terms energy: -108.968155 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -35.110 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: 73 Temperature: 1.300000 Total energy: -329.555446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.555446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.190802 (E_RNA) where: Base-Base interactions energy: -220.496 where: short stacking energy: -95.025 Base-Backbone interact. energy: -0.044 local terms energy: -109.650285 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -26.315 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -282.809049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.809049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.686429 (E_RNA) where: Base-Base interactions energy: -204.652 where: short stacking energy: -76.628 Base-Backbone interact. energy: -0.264 local terms energy: -95.770528 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -24.554 Dist. restrs. and SS energy: 17.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -395.829284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.829284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.892720 (E_RNA) where: Base-Base interactions energy: -271.878 where: short stacking energy: -117.547 Base-Backbone interact. energy: -0.928 local terms energy: -123.086914 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -36.461 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: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -388.503745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.503745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.621533 (E_RNA) where: Base-Base interactions energy: -262.327 where: short stacking energy: -118.431 Base-Backbone interact. energy: -0.080 local terms energy: -126.214645 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -381.310044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.310044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.429553 (E_RNA) where: Base-Base interactions energy: -267.201 where: short stacking energy: -116.584 Base-Backbone interact. energy: -0.061 local terms energy: -114.166779 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -34.883 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: 74 Temperature: 1.050000 Total energy: -370.052261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.052261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.901546 (E_RNA) where: Base-Base interactions energy: -248.758 where: short stacking energy: -114.176 Base-Backbone interact. energy: -0.605 local terms energy: -121.538512 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -357.243488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.243488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.456096 (E_RNA) where: Base-Base interactions energy: -234.848 where: short stacking energy: -108.087 Base-Backbone interact. energy: -0.295 local terms energy: -122.313361 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -33.159 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -363.488623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.488623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.769378 (E_RNA) where: Base-Base interactions energy: -241.661 where: short stacking energy: -111.997 Base-Backbone interact. energy: -0.019 local terms energy: -122.090042 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -35.091 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: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -339.701973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.701973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.872906 (E_RNA) where: Base-Base interactions energy: -230.808 where: short stacking energy: -101.034 Base-Backbone interact. energy: -0.004 local terms energy: -109.060306 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -29.770 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: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -333.313955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.313955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.314858 (E_RNA) where: Base-Base interactions energy: -223.530 where: short stacking energy: -96.846 Base-Backbone interact. energy: -0.821 local terms energy: -108.963343 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -30.769 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -295.582141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.582141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.019975 (E_RNA) where: Base-Base interactions energy: -211.568 where: short stacking energy: -80.138 Base-Backbone interact. energy: 0.091 local terms energy: -99.543370 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -23.665 Dist. restrs. and SS energy: 15.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -323.941553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.941553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.075158 (E_RNA) where: Base-Base interactions energy: -223.319 where: short stacking energy: -96.186 Base-Backbone interact. energy: -0.225 local terms energy: -100.531186 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -27.876 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: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -397.612080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.612080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.678614 (E_RNA) where: Base-Base interactions energy: -271.311 where: short stacking energy: -122.326 Base-Backbone interact. energy: 0.679 local terms energy: -127.046060 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -39.697 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: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -382.769584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.769584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.101552 (E_RNA) where: Base-Base interactions energy: -263.096 where: short stacking energy: -122.620 Base-Backbone interact. energy: -0.004 local terms energy: -120.001545 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -37.290 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -380.536939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.536939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.841471 (E_RNA) where: Base-Base interactions energy: -259.252 where: short stacking energy: -117.116 Base-Backbone interact. energy: -0.122 local terms energy: -121.466845 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -34.255 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -374.271736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.271736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.442321 (E_RNA) where: Base-Base interactions energy: -250.836 where: short stacking energy: -108.180 Base-Backbone interact. energy: -0.262 local terms energy: -123.344206 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -366.355723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.355723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.453078 (E_RNA) where: Base-Base interactions energy: -251.700 where: short stacking energy: -119.204 Base-Backbone interact. energy: -0.321 local terms energy: -114.432226 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -37.486 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: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -342.200631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.200631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.512605 (E_RNA) where: Base-Base interactions energy: -237.355 where: short stacking energy: -104.672 Base-Backbone interact. energy: -0.515 local terms energy: -104.642033 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -32.432 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -353.114175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.114175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.487608 (E_RNA) where: Base-Base interactions energy: -243.977 where: short stacking energy: -103.516 Base-Backbone interact. energy: -0.175 local terms energy: -109.335879 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -338.222638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.222638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.519228 (E_RNA) where: Base-Base interactions energy: -239.428 where: short stacking energy: -100.159 Base-Backbone interact. energy: -0.085 local terms energy: -99.006850 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -29.027 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -264.010985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.010985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.694226 (E_RNA) where: Base-Base interactions energy: -194.052 where: short stacking energy: -76.562 Base-Backbone interact. energy: -0.417 local terms energy: -86.224478 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -8.790 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -20.979 Dist. restrs. and SS energy: 16.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -284.143375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.143375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.834681 (E_RNA) where: Base-Base interactions energy: -202.625 where: short stacking energy: -85.789 Base-Backbone interact. energy: 1.197 local terms energy: -86.406419 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -24.744 Dist. restrs. and SS energy: 3.691 (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: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -385.091836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.091836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.241642 (E_RNA) where: Base-Base interactions energy: -259.687 where: short stacking energy: -118.132 Base-Backbone interact. energy: -0.012 local terms energy: -125.542401 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -35.814 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: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -379.783442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.783442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.082716 (E_RNA) where: Base-Base interactions energy: -257.240 where: short stacking energy: -115.382 Base-Backbone interact. energy: -0.681 local terms energy: -122.161839 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -35.066 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: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -384.523258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.523258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.523258 (E_RNA) where: Base-Base interactions energy: -258.124 where: short stacking energy: -114.229 Base-Backbone interact. energy: -0.295 local terms energy: -126.104469 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -34.156 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: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -368.493939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.493939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.656604 (E_RNA) where: Base-Base interactions energy: -246.174 where: short stacking energy: -107.085 Base-Backbone interact. energy: -0.615 local terms energy: -121.868006 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -34.289 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: 76 Temperature: 1.100000 Total energy: -359.991673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.991673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.345908 (E_RNA) where: Base-Base interactions energy: -244.482 where: short stacking energy: -102.964 Base-Backbone interact. energy: -0.931 local terms energy: -114.932456 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -30.693 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -341.046518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.046518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.118249 (E_RNA) where: Base-Base interactions energy: -232.753 where: short stacking energy: -98.400 Base-Backbone interact. energy: -0.054 local terms energy: -108.311120 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -30.329 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -350.235550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.235550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.391661 (E_RNA) where: Base-Base interactions energy: -239.094 where: short stacking energy: -91.256 Base-Backbone interact. energy: -0.271 local terms energy: -111.026980 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -25.932 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -337.722804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.722804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.429014 (E_RNA) where: Base-Base interactions energy: -243.974 where: short stacking energy: -106.534 Base-Backbone interact. energy: -0.124 local terms energy: -94.330495 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -29.558 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -289.015288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.015288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.043933 (E_RNA) where: Base-Base interactions energy: -197.157 where: short stacking energy: -82.951 Base-Backbone interact. energy: -0.287 local terms energy: -96.599890 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -18.738 Dist. restrs. and SS energy: 5.029 (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: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -278.376403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.376403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.037727 (E_RNA) where: Base-Base interactions energy: -205.420 where: short stacking energy: -87.774 Base-Backbone interact. energy: -1.085 local terms energy: -86.531953 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -19.643 Dist. restrs. and SS energy: 14.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -390.021551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.021551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.292293 (E_RNA) where: Base-Base interactions energy: -264.187 where: short stacking energy: -122.924 Base-Backbone interact. energy: -0.486 local terms energy: -125.619892 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -36.343 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -388.111342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.111342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.249068 (E_RNA) where: Base-Base interactions energy: -258.123 where: short stacking energy: -121.266 Base-Backbone interact. energy: -2.283 local terms energy: -127.842724 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -38.001 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: 77 Temperature: 1.000000 Total energy: -376.026452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.026452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.142461 (E_RNA) where: Base-Base interactions energy: -262.672 where: short stacking energy: -114.803 Base-Backbone interact. energy: -0.596 local terms energy: -112.874625 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -30.998 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: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -374.324218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.324218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.349832 (E_RNA) where: Base-Base interactions energy: -256.586 where: short stacking energy: -120.418 Base-Backbone interact. energy: -0.002 local terms energy: -117.761863 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -355.197336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.197336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.604992 (E_RNA) where: Base-Base interactions energy: -235.097 where: short stacking energy: -105.040 Base-Backbone interact. energy: -0.795 local terms energy: -119.712885 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -26.756 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -356.782927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.782927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.048552 (E_RNA) where: Base-Base interactions energy: -245.192 where: short stacking energy: -104.488 Base-Backbone interact. energy: -0.072 local terms energy: -111.784593 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -31.703 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: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -338.835988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.835988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.417420 (E_RNA) where: Base-Base interactions energy: -231.274 where: short stacking energy: -101.095 Base-Backbone interact. energy: -0.255 local terms energy: -107.888615 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -30.443 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: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -330.906168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.906168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.387981 (E_RNA) where: Base-Base interactions energy: -218.974 where: short stacking energy: -96.422 Base-Backbone interact. energy: -0.382 local terms energy: -112.032221 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -26.378 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -316.049511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.049511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.122393 (E_RNA) where: Base-Base interactions energy: -222.820 where: short stacking energy: -93.094 Base-Backbone interact. energy: -0.057 local terms energy: -93.244901 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -27.175 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -273.828605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.828605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.901260 (E_RNA) where: Base-Base interactions energy: -204.094 where: short stacking energy: -86.011 Base-Backbone interact. energy: -0.102 local terms energy: -84.705807 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -11.966 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -23.852 Dist. restrs. and SS energy: 15.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -386.123621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.123621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.205078 (E_RNA) where: Base-Base interactions energy: -259.736 where: short stacking energy: -118.658 Base-Backbone interact. energy: -0.808 local terms energy: -125.660682 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -392.340913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.340913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.380714 (E_RNA) where: Base-Base interactions energy: -256.192 where: short stacking energy: -119.525 Base-Backbone interact. energy: -0.001 local terms energy: -136.187634 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -38.838 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: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -386.984359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.984359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.328342 (E_RNA) where: Base-Base interactions energy: -265.349 where: short stacking energy: -119.931 Base-Backbone interact. energy: -0.018 local terms energy: -121.961182 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -35.115 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -365.473466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.473466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.622042 (E_RNA) where: Base-Base interactions energy: -246.107 where: short stacking energy: -114.597 Base-Backbone interact. energy: -0.328 local terms energy: -119.186215 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -32.760 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -355.514948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.514948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.603729 (E_RNA) where: Base-Base interactions energy: -243.497 where: short stacking energy: -111.189 Base-Backbone interact. energy: -0.054 local terms energy: -112.052537 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -28.736 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: 78 Temperature: 1.150000 Total energy: -357.682774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.682774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.917908 (E_RNA) where: Base-Base interactions energy: -247.376 where: short stacking energy: -111.513 Base-Backbone interact. energy: -0.004 local terms energy: -110.538168 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -34.406 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: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -353.429378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.429378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.708892 (E_RNA) where: Base-Base interactions energy: -237.057 where: short stacking energy: -101.914 Base-Backbone interact. energy: -0.006 local terms energy: -116.646626 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -34.016 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -351.244928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.244928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.510028 (E_RNA) where: Base-Base interactions energy: -246.616 where: short stacking energy: -103.673 Base-Backbone interact. energy: -0.585 local terms energy: -104.309219 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -32.271 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: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -313.476496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.476496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.554470 (E_RNA) where: Base-Base interactions energy: -216.313 where: short stacking energy: -82.042 Base-Backbone interact. energy: -0.167 local terms energy: -97.074210 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -24.846 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -269.128690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.128690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.521328 (E_RNA) where: Base-Base interactions energy: -198.538 where: short stacking energy: -76.248 Base-Backbone interact. energy: -0.278 local terms energy: -87.705154 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -21.184 Dist. restrs. and SS energy: 17.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -401.119567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.119567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.231842 (E_RNA) where: Base-Base interactions energy: -267.836 where: short stacking energy: -115.514 Base-Backbone interact. energy: -0.183 local terms energy: -133.212035 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -35.861 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: 79 Temperature: 0.950000 Total energy: -377.503595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.503595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.680157 (E_RNA) where: Base-Base interactions energy: -260.692 where: short stacking energy: -115.249 Base-Backbone interact. energy: -0.072 local terms energy: -116.915605 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -372.105051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.105051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.364999 (E_RNA) where: Base-Base interactions energy: -255.149 where: short stacking energy: -117.684 Base-Backbone interact. energy: -0.003 local terms energy: -117.212700 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -31.879 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -360.175400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.175400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.598540 (E_RNA) where: Base-Base interactions energy: -242.555 where: short stacking energy: -111.009 Base-Backbone interact. energy: -0.003 local terms energy: -118.040763 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -35.296 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: 79 Temperature: 1.100000 Total energy: -355.737583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.737583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.389263 (E_RNA) where: Base-Base interactions energy: -255.830 where: short stacking energy: -120.399 Base-Backbone interact. energy: -0.010 local terms energy: -100.549367 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -6.902 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -350.839254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.839254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.035037 (E_RNA) where: Base-Base interactions energy: -243.186 where: short stacking energy: -108.646 Base-Backbone interact. energy: -0.043 local terms energy: -107.806192 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -31.777 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -351.437761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.437761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.531052 (E_RNA) where: Base-Base interactions energy: -238.568 where: short stacking energy: -105.324 Base-Backbone interact. energy: -0.077 local terms energy: -112.886756 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -35.500 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: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -350.120001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.120001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.608441 (E_RNA) where: Base-Base interactions energy: -245.035 where: short stacking energy: -107.612 Base-Backbone interact. energy: -0.014 local terms energy: -105.560027 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -30.825 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -297.713247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.713247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.293064 (E_RNA) where: Base-Base interactions energy: -217.956 where: short stacking energy: -96.123 Base-Backbone interact. energy: -0.067 local terms energy: -80.270280 where: bonds (distance) C4'-P energy: -10.447 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -24.900 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -259.906007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.906007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.874088 (E_RNA) where: Base-Base interactions energy: -198.575 where: short stacking energy: -74.820 Base-Backbone interact. energy: -0.460 local terms energy: -76.839144 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -11.968 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 15.968 (S_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: 80 Temperature: 0.900000 Total energy: -395.956900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.956900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.970353 (E_RNA) where: Base-Base interactions energy: -267.668 where: short stacking energy: -120.981 Base-Backbone interact. energy: -0.302 local terms energy: -128.000385 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -382.334829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.334829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.469741 (E_RNA) where: Base-Base interactions energy: -258.148 where: short stacking energy: -121.105 Base-Backbone interact. energy: -0.005 local terms energy: -124.316553 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -37.530 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: 80 Temperature: 1.000000 Total energy: -383.647391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.647391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.807729 (E_RNA) where: Base-Base interactions energy: -254.859 where: short stacking energy: -110.860 Base-Backbone interact. energy: -0.857 local terms energy: -128.091314 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -372.377392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.377392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.743340 (E_RNA) where: Base-Base interactions energy: -250.163 where: short stacking energy: -114.657 Base-Backbone interact. energy: -0.577 local terms energy: -122.003401 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -33.796 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: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -368.014213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.014213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.062673 (E_RNA) where: Base-Base interactions energy: -248.250 where: short stacking energy: -108.863 Base-Backbone interact. energy: -0.008 local terms energy: -119.804891 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -35.387 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -363.152946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.152946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.316974 (E_RNA) where: Base-Base interactions energy: -247.620 where: short stacking energy: -113.718 Base-Backbone interact. energy: -0.469 local terms energy: -115.228193 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -33.034 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: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -345.255436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.255436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.422397 (E_RNA) where: Base-Base interactions energy: -241.156 where: short stacking energy: -109.511 Base-Backbone interact. energy: -0.001 local terms energy: -104.266173 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -32.783 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: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -347.280150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.280150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.759568 (E_RNA) where: Base-Base interactions energy: -235.611 where: short stacking energy: -103.299 Base-Backbone interact. energy: -0.088 local terms energy: -112.060847 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -32.242 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: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -289.528734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.528734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.940446 (E_RNA) where: Base-Base interactions energy: -211.743 where: short stacking energy: -82.458 Base-Backbone interact. energy: -0.036 local terms energy: -95.161261 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -8.904 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: 17.412 (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: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -291.638037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.638037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.729745 (E_RNA) where: Base-Base interactions energy: -198.451 where: short stacking energy: -89.406 Base-Backbone interact. energy: -0.040 local terms energy: -94.237997 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -25.378 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -398.878432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.878432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.038620 (E_RNA) where: Base-Base interactions energy: -271.852 where: short stacking energy: -127.703 Base-Backbone interact. energy: -0.427 local terms energy: -126.759845 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -385.938419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.938419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.130520 (E_RNA) where: Base-Base interactions energy: -269.126 where: short stacking energy: -116.366 Base-Backbone interact. energy: -0.047 local terms energy: -116.956579 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -38.665 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -378.221311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.221311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.275188 (E_RNA) where: Base-Base interactions energy: -254.451 where: short stacking energy: -110.881 Base-Backbone interact. energy: -0.304 local terms energy: -123.520388 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -33.762 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: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -382.178808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.178808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.328036 (E_RNA) where: Base-Base interactions energy: -258.971 where: short stacking energy: -106.878 Base-Backbone interact. energy: -0.088 local terms energy: -123.269374 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -38.544 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: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -373.849738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.849738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.117666 (E_RNA) where: Base-Base interactions energy: -256.768 where: short stacking energy: -114.712 Base-Backbone interact. energy: -0.129 local terms energy: -117.220443 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -357.575083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.575083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.734119 (E_RNA) where: Base-Base interactions energy: -248.996 where: short stacking energy: -114.498 Base-Backbone interact. energy: 0.169 local terms energy: -108.907566 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -340.863369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.863369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.160113 (E_RNA) where: Base-Base interactions energy: -224.539 where: short stacking energy: -94.637 Base-Backbone interact. energy: -0.359 local terms energy: -116.262203 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -31.447 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -332.379802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.379802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.557350 (E_RNA) where: Base-Base interactions energy: -222.618 where: short stacking energy: -93.978 Base-Backbone interact. energy: -0.104 local terms energy: -109.834849 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -27.895 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: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -273.719397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.719397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.149621 (E_RNA) where: Base-Base interactions energy: -201.578 where: short stacking energy: -75.377 Base-Backbone interact. energy: -0.562 local terms energy: -88.008996 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -24.234 Dist. restrs. and SS energy: 16.430 (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: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -326.083359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.083359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.133086 (E_RNA) where: Base-Base interactions energy: -232.833 where: short stacking energy: -98.273 Base-Backbone interact. energy: -0.303 local terms energy: -92.997315 where: bonds (distance) C4'-P energy: -11.201 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -28.896 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -393.944772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.944772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.950116 (E_RNA) where: Base-Base interactions energy: -258.314 where: short stacking energy: -117.100 Base-Backbone interact. energy: -0.013 local terms energy: -135.623382 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -38.317 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: 82 Temperature: 0.950000 Total energy: -399.399910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.399910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.443123 (E_RNA) where: Base-Base interactions energy: -273.393 where: short stacking energy: -131.990 Base-Backbone interact. energy: -0.735 local terms energy: -125.314403 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -366.968664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.968664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.627510 (E_RNA) where: Base-Base interactions energy: -244.468 where: short stacking energy: -109.649 Base-Backbone interact. energy: -0.001 local terms energy: -123.158046 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -367.209633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.209633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.581076 (E_RNA) where: Base-Base interactions energy: -253.278 where: short stacking energy: -106.436 Base-Backbone interact. energy: -0.647 local terms energy: -113.655674 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -31.214 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: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -357.972695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.972695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.214905 (E_RNA) where: Base-Base interactions energy: -244.795 where: short stacking energy: -106.832 Base-Backbone interact. energy: -0.173 local terms energy: -113.247061 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -360.729903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.729903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.891533 (E_RNA) where: Base-Base interactions energy: -240.881 where: short stacking energy: -109.311 Base-Backbone interact. energy: -0.020 local terms energy: -119.990577 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -352.451651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.451651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.563863 (E_RNA) where: Base-Base interactions energy: -243.438 where: short stacking energy: -106.941 Base-Backbone interact. energy: -1.001 local terms energy: -108.124817 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -30.683 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: 82 Temperature: 1.250000 Total energy: -337.624472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.624472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.117167 (E_RNA) where: Base-Base interactions energy: -239.120 where: short stacking energy: -103.407 Base-Backbone interact. energy: 0.302 local terms energy: -99.298564 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -27.941 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: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -324.243981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.243981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.711731 (E_RNA) where: Base-Base interactions energy: -224.515 where: short stacking energy: -90.881 Base-Backbone interact. energy: 1.430 local terms energy: -101.626675 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -26.502 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: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -280.592991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.592991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.510627 (E_RNA) where: Base-Base interactions energy: -196.867 where: short stacking energy: -78.456 Base-Backbone interact. energy: -1.061 local terms energy: -95.583020 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -26.288 Dist. restrs. and SS energy: 12.918 (S_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: 83 Temperature: 0.900000 Total energy: -390.856884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.856884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.003080 (E_RNA) where: Base-Base interactions energy: -260.914 where: short stacking energy: -122.781 Base-Backbone interact. energy: -0.659 local terms energy: -129.430132 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -381.448964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.448964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.475929 (E_RNA) where: Base-Base interactions energy: -263.968 where: short stacking energy: -113.251 Base-Backbone interact. energy: -0.007 local terms energy: -117.500844 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -34.378 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: 83 Temperature: 1.000000 Total energy: -372.723995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.723995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.862702 (E_RNA) where: Base-Base interactions energy: -254.679 where: short stacking energy: -113.092 Base-Backbone interact. energy: -0.386 local terms energy: -117.797418 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -370.576370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.576370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.900038 (E_RNA) where: Base-Base interactions energy: -251.532 where: short stacking energy: -115.471 Base-Backbone interact. energy: -0.149 local terms energy: -119.219270 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -35.070 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: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -362.870851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.870851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.005475 (E_RNA) where: Base-Base interactions energy: -243.244 where: short stacking energy: -107.906 Base-Backbone interact. energy: -0.366 local terms energy: -119.395010 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -370.461825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.461825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.616293 (E_RNA) where: Base-Base interactions energy: -252.597 where: short stacking energy: -111.624 Base-Backbone interact. energy: -0.006 local terms energy: -118.012438 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -35.313 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: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -346.221797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.221797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.666763 (E_RNA) where: Base-Base interactions energy: -230.371 where: short stacking energy: -99.141 Base-Backbone interact. energy: -0.090 local terms energy: -116.206426 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -348.828266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.828266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.159210 (E_RNA) where: Base-Base interactions energy: -238.942 where: short stacking energy: -107.867 Base-Backbone interact. energy: -0.025 local terms energy: -110.192122 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -36.174 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: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -343.652591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.652591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.686420 (E_RNA) where: Base-Base interactions energy: -232.779 where: short stacking energy: -102.347 Base-Backbone interact. energy: -0.165 local terms energy: -110.741870 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -32.708 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -275.255604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.255604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.835916 (E_RNA) where: Base-Base interactions energy: -207.717 where: short stacking energy: -86.697 Base-Backbone interact. energy: 7.143 local terms energy: -88.262593 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -10.314 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -23.829 Dist. restrs. and SS energy: 13.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -396.060584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.060584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.223597 (E_RNA) where: Base-Base interactions energy: -267.908 where: short stacking energy: -120.928 Base-Backbone interact. energy: -0.353 local terms energy: -127.961795 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -35.191 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: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -381.358294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.358294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.674682 (E_RNA) where: Base-Base interactions energy: -260.245 where: short stacking energy: -117.842 Base-Backbone interact. energy: -0.218 local terms energy: -121.211529 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -374.403676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.403676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.465363 (E_RNA) where: Base-Base interactions energy: -251.436 where: short stacking energy: -111.613 Base-Backbone interact. energy: 0.543 local terms energy: -123.573252 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -36.416 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: 84 Temperature: 1.050000 Total energy: -376.755850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.755850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.161900 (E_RNA) where: Base-Base interactions energy: -250.937 where: short stacking energy: -114.941 Base-Backbone interact. energy: -1.122 local terms energy: -125.103208 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -36.792 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: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -359.482586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.482586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.716592 (E_RNA) where: Base-Base interactions energy: -249.089 where: short stacking energy: -112.073 Base-Backbone interact. energy: -0.383 local terms energy: -110.244765 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -31.605 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -355.951174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.951174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.133396 (E_RNA) where: Base-Base interactions energy: -245.858 where: short stacking energy: -107.217 Base-Backbone interact. energy: -0.034 local terms energy: -110.241037 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -34.241 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -336.607353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.607353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.155501 (E_RNA) where: Base-Base interactions energy: -237.699 where: short stacking energy: -103.585 Base-Backbone interact. energy: -0.170 local terms energy: -99.286629 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -29.457 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: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -344.787639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.787639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.237345 (E_RNA) where: Base-Base interactions energy: -227.156 where: short stacking energy: -104.818 Base-Backbone interact. energy: -0.002 local terms energy: -118.079510 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -31.348 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: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -308.479622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.479622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.471900 (E_RNA) where: Base-Base interactions energy: -206.560 where: short stacking energy: -83.199 Base-Backbone interact. energy: -0.023 local terms energy: -102.889412 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -23.295 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -262.042844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.042844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.516018 (E_RNA) where: Base-Base interactions energy: -180.648 where: short stacking energy: -69.309 Base-Backbone interact. energy: 1.140 local terms energy: -96.007111 where: bonds (distance) C4'-P energy: -9.136 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -20.045 Dist. restrs. and SS energy: 13.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -395.194290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.194290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.274550 (E_RNA) where: Base-Base interactions energy: -267.175 where: short stacking energy: -123.122 Base-Backbone interact. energy: -0.788 local terms energy: -127.310673 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -381.931277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.931277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.119034 (E_RNA) where: Base-Base interactions energy: -257.590 where: short stacking energy: -116.585 Base-Backbone interact. energy: -0.228 local terms energy: -124.301692 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -34.059 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: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -381.201936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.201936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.277621 (E_RNA) where: Base-Base interactions energy: -256.216 where: short stacking energy: -117.375 Base-Backbone interact. energy: -1.359 local terms energy: -123.701915 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -35.926 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: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -376.570256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.570256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.639621 (E_RNA) where: Base-Base interactions energy: -254.776 where: short stacking energy: -108.958 Base-Backbone interact. energy: 0.146 local terms energy: -122.009335 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -366.464800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.464800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.465190 (E_RNA) where: Base-Base interactions energy: -248.292 where: short stacking energy: -110.381 Base-Backbone interact. energy: -0.008 local terms energy: -118.165545 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -34.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -351.663048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.663048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.929849 (E_RNA) where: Base-Base interactions energy: -240.679 where: short stacking energy: -107.057 Base-Backbone interact. energy: -0.614 local terms energy: -110.636999 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -29.190 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: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -351.177531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.177531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.377641 (E_RNA) where: Base-Base interactions energy: -239.299 where: short stacking energy: -111.744 Base-Backbone interact. energy: -0.636 local terms energy: -111.442943 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -32.637 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: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -335.316747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.316747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.962740 (E_RNA) where: Base-Base interactions energy: -241.353 where: short stacking energy: -102.928 Base-Backbone interact. energy: -0.699 local terms energy: -93.910371 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -9.232 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -31.153 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: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -334.073461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.073461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.139863 (E_RNA) where: Base-Base interactions energy: -223.425 where: short stacking energy: -101.635 Base-Backbone interact. energy: -0.035 local terms energy: -110.679287 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -34.324 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -261.498541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.498541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.594481 (E_RNA) where: Base-Base interactions energy: -183.737 where: short stacking energy: -74.978 Base-Backbone interact. energy: -0.015 local terms energy: -91.842589 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -20.176 Dist. restrs. and SS energy: 14.096 (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: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -389.876364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.876364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.949887 (E_RNA) where: Base-Base interactions energy: -267.940 where: short stacking energy: -124.261 Base-Backbone interact. energy: -0.017 local terms energy: -121.992802 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -383.072086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.072086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.131849 (E_RNA) where: Base-Base interactions energy: -260.229 where: short stacking energy: -114.831 Base-Backbone interact. energy: 0.227 local terms energy: -123.130299 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -20.568 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: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -373.297112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.297112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.451488 (E_RNA) where: Base-Base interactions energy: -252.408 where: short stacking energy: -108.237 Base-Backbone interact. energy: -0.002 local terms energy: -121.041524 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -36.813 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: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -375.832695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.832695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.938428 (E_RNA) where: Base-Base interactions energy: -258.046 where: short stacking energy: -109.677 Base-Backbone interact. energy: -0.006 local terms energy: -117.886591 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -368.680081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.680081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.865776 (E_RNA) where: Base-Base interactions energy: -252.454 where: short stacking energy: -107.771 Base-Backbone interact. energy: 0.074 local terms energy: -116.485496 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -377.611187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.611187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.661798 (E_RNA) where: Base-Base interactions energy: -259.106 where: short stacking energy: -112.243 Base-Backbone interact. energy: -0.253 local terms energy: -118.303288 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -32.282 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -345.915801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.915801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.364970 (E_RNA) where: Base-Base interactions energy: -237.204 where: short stacking energy: -101.303 Base-Backbone interact. energy: -0.034 local terms energy: -109.127094 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -33.918 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: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -338.649592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.649592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.846404 (E_RNA) where: Base-Base interactions energy: -230.373 where: short stacking energy: -105.055 Base-Backbone interact. energy: -0.039 local terms energy: -108.434505 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -29.824 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -328.495155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.495155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.280587 (E_RNA) where: Base-Base interactions energy: -230.048 where: short stacking energy: -98.903 Base-Backbone interact. energy: -0.794 local terms energy: -98.438876 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -27.122 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -276.006170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.006170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.339529 (E_RNA) where: Base-Base interactions energy: -200.765 where: short stacking energy: -81.445 Base-Backbone interact. energy: -0.147 local terms energy: -91.428060 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -22.676 Dist. restrs. and SS energy: 16.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -396.991422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.991422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.088007 (E_RNA) where: Base-Base interactions energy: -272.189 where: short stacking energy: -117.342 Base-Backbone interact. energy: -0.044 local terms energy: -124.854685 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -37.016 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: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -395.592692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.592692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.649997 (E_RNA) where: Base-Base interactions energy: -276.051 where: short stacking energy: -126.332 Base-Backbone interact. energy: 0.840 local terms energy: -120.438573 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -35.111 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -383.816812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.816812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.895690 (E_RNA) where: Base-Base interactions energy: -258.967 where: short stacking energy: -115.793 Base-Backbone interact. energy: -0.041 local terms energy: -124.887631 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -36.413 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: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -379.735231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.735231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.976833 (E_RNA) where: Base-Base interactions energy: -246.806 where: short stacking energy: -113.480 Base-Backbone interact. energy: -0.127 local terms energy: -133.043639 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -370.152574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.152574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.454587 (E_RNA) where: Base-Base interactions energy: -247.464 where: short stacking energy: -114.797 Base-Backbone interact. energy: -0.096 local terms energy: -122.895164 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -352.977980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.977980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.223472 (E_RNA) where: Base-Base interactions energy: -244.624 where: short stacking energy: -105.953 Base-Backbone interact. energy: 0.370 local terms energy: -108.969249 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -31.520 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -340.594919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.594919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.745950 (E_RNA) where: Base-Base interactions energy: -221.327 where: short stacking energy: -92.126 Base-Backbone interact. energy: -0.131 local terms energy: -119.287053 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -30.044 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -343.333588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.333588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.662847 (E_RNA) where: Base-Base interactions energy: -240.067 where: short stacking energy: -110.354 Base-Backbone interact. energy: -0.001 local terms energy: -103.594574 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -317.873534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.873534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.812122 (E_RNA) where: Base-Base interactions energy: -214.725 where: short stacking energy: -90.004 Base-Backbone interact. energy: -0.313 local terms energy: -103.773978 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -24.688 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -277.332372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.332372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.265494 (E_RNA) where: Base-Base interactions energy: -202.393 where: short stacking energy: -85.045 Base-Backbone interact. energy: -0.002 local terms energy: -89.870492 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -27.800 Dist. restrs. and SS energy: 14.933 (S_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: -393.482020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.482020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.773069 (E_RNA) where: Base-Base interactions energy: -267.571 where: short stacking energy: -127.922 Base-Backbone interact. energy: -0.019 local terms energy: -126.183089 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -39.049 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: 88 Temperature: 0.950000 Total energy: -387.306529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.306529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.491873 (E_RNA) where: Base-Base interactions energy: -263.285 where: short stacking energy: -122.019 Base-Backbone interact. energy: -0.001 local terms energy: -124.206513 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -32.628 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -374.819666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.819666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.036033 (E_RNA) where: Base-Base interactions energy: -246.639 where: short stacking energy: -118.329 Base-Backbone interact. energy: -0.267 local terms energy: -128.130190 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -366.427415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.427415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.610819 (E_RNA) where: Base-Base interactions energy: -252.169 where: short stacking energy: -107.999 Base-Backbone interact. energy: -0.065 local terms energy: -114.376182 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -360.662322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.662322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.813884 (E_RNA) where: Base-Base interactions energy: -245.396 where: short stacking energy: -106.251 Base-Backbone interact. energy: -0.334 local terms energy: -115.084140 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -32.445 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -358.982293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.982293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.091196 (E_RNA) where: Base-Base interactions energy: -250.409 where: short stacking energy: -110.222 Base-Backbone interact. energy: -0.525 local terms energy: -108.157635 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -32.166 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: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -337.122581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.122581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.509684 (E_RNA) where: Base-Base interactions energy: -222.023 where: short stacking energy: -105.476 Base-Backbone interact. energy: 0.900 local terms energy: -116.386401 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -334.771005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.771005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.044337 (E_RNA) where: Base-Base interactions energy: -230.965 where: short stacking energy: -96.559 Base-Backbone interact. energy: -0.122 local terms energy: -103.957395 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -26.920 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -308.241071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.241071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.463631 (E_RNA) where: Base-Base interactions energy: -200.740 where: short stacking energy: -83.258 Base-Backbone interact. energy: -0.035 local terms energy: -108.688432 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -27.834 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -277.588089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.588089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.283832 (E_RNA) where: Base-Base interactions energy: -207.266 where: short stacking energy: -87.697 Base-Backbone interact. energy: -0.135 local terms energy: -84.882573 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: 14.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -402.286658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.286658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.392185 (E_RNA) where: Base-Base interactions energy: -273.065 where: short stacking energy: -121.501 Base-Backbone interact. energy: -0.166 local terms energy: -129.161287 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -386.290740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.290740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.432202 (E_RNA) where: Base-Base interactions energy: -258.748 where: short stacking energy: -118.994 Base-Backbone interact. energy: -0.002 local terms energy: -127.682509 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -38.358 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: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -374.296962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.296962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.378482 (E_RNA) where: Base-Base interactions energy: -259.071 where: short stacking energy: -109.145 Base-Backbone interact. energy: -0.599 local terms energy: -114.708022 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -33.265 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: 89 Temperature: 1.050000 Total energy: -376.339590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.339590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.365951 (E_RNA) where: Base-Base interactions energy: -268.628 where: short stacking energy: -113.745 Base-Backbone interact. energy: 0.435 local terms energy: -108.172827 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -33.275 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -364.184204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.184204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.560280 (E_RNA) where: Base-Base interactions energy: -250.598 where: short stacking energy: -115.291 Base-Backbone interact. energy: -0.855 local terms energy: -113.107508 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -34.089 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: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -364.524489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.524489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.628247 (E_RNA) where: Base-Base interactions energy: -256.852 where: short stacking energy: -111.960 Base-Backbone interact. energy: -0.292 local terms energy: -107.484312 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -33.269 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: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -349.254881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.254881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.942881 (E_RNA) where: Base-Base interactions energy: -237.828 where: short stacking energy: -108.043 Base-Backbone interact. energy: -0.001 local terms energy: -112.113808 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -33.407 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: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -332.163654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.163654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.972247 (E_RNA) where: Base-Base interactions energy: -224.197 where: short stacking energy: -101.159 Base-Backbone interact. energy: -0.471 local terms energy: -108.304272 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -31.118 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -324.513908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.513908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.566769 (E_RNA) where: Base-Base interactions energy: -218.891 where: short stacking energy: -86.696 Base-Backbone interact. energy: -1.120 local terms energy: -104.556091 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -28.439 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -273.169005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.169005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.557314 (E_RNA) where: Base-Base interactions energy: -203.781 where: short stacking energy: -75.740 Base-Backbone interact. energy: 0.382 local terms energy: -86.158285 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -28.240 Dist. restrs. and SS energy: 16.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -393.721227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.721227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.065310 (E_RNA) where: Base-Base interactions energy: -272.432 where: short stacking energy: -115.669 Base-Backbone interact. energy: -0.035 local terms energy: -121.598439 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -384.773660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.773660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.822541 (E_RNA) where: Base-Base interactions energy: -266.682 where: short stacking energy: -119.335 Base-Backbone interact. energy: -0.014 local terms energy: -118.127156 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -33.523 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: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -382.891755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.891755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.988258 (E_RNA) where: Base-Base interactions energy: -258.406 where: short stacking energy: -107.906 Base-Backbone interact. energy: -0.556 local terms energy: -124.026587 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -32.769 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: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -364.333970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.333970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.426519 (E_RNA) where: Base-Base interactions energy: -239.952 where: short stacking energy: -105.131 Base-Backbone interact. energy: -0.210 local terms energy: -124.264141 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -34.117 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: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -375.586662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.586662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.811775 (E_RNA) where: Base-Base interactions energy: -259.383 where: short stacking energy: -118.404 Base-Backbone interact. energy: -0.018 local terms energy: -116.410390 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -352.883262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.883262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.138241 (E_RNA) where: Base-Base interactions energy: -235.800 where: short stacking energy: -99.108 Base-Backbone interact. energy: -0.002 local terms energy: -117.337141 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -33.414 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -353.506267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.506267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.734764 (E_RNA) where: Base-Base interactions energy: -248.288 where: short stacking energy: -118.220 Base-Backbone interact. energy: -0.000 local terms energy: -105.446129 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -33.488 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -333.683797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.683797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.996852 (E_RNA) where: Base-Base interactions energy: -239.884 where: short stacking energy: -98.831 Base-Backbone interact. energy: -0.761 local terms energy: -93.352075 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -28.796 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: 90 Temperature: 1.300000 Total energy: -306.258731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.258731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.443642 (E_RNA) where: Base-Base interactions energy: -211.782 where: short stacking energy: -91.288 Base-Backbone interact. energy: -0.231 local terms energy: -94.431067 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -13.685 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -22.835 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -268.001388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.001388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.338136 (E_RNA) where: Base-Base interactions energy: -194.776 where: short stacking energy: -79.776 Base-Backbone interact. energy: -2.211 local terms energy: -84.350641 where: bonds (distance) C4'-P energy: -9.740 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -24.215 Dist. restrs. and SS energy: 13.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -395.232174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.232174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.437326 (E_RNA) where: Base-Base interactions energy: -273.889 where: short stacking energy: -121.512 Base-Backbone interact. energy: -0.165 local terms energy: -121.383460 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -377.816985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.816985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.994120 (E_RNA) where: Base-Base interactions energy: -259.133 where: short stacking energy: -105.798 Base-Backbone interact. energy: 0.108 local terms energy: -118.969018 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -34.118 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -382.077277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.077277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.114953 (E_RNA) where: Base-Base interactions energy: -262.543 where: short stacking energy: -120.529 Base-Backbone interact. energy: -1.382 local terms energy: -118.190172 where: bonds (distance) C4'-P energy: -13.206 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -381.944064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.944064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.293666 (E_RNA) where: Base-Base interactions energy: -257.361 where: short stacking energy: -120.029 Base-Backbone interact. energy: -0.272 local terms energy: -124.659748 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -38.451 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: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -366.775689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.775689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.957930 (E_RNA) where: Base-Base interactions energy: -258.180 where: short stacking energy: -106.800 Base-Backbone interact. energy: -0.601 local terms energy: -108.176753 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -34.307 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: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -350.845593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.845593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.853107 (E_RNA) where: Base-Base interactions energy: -242.290 where: short stacking energy: -98.013 Base-Backbone interact. energy: 0.266 local terms energy: -108.828952 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -340.640695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.640695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.946300 (E_RNA) where: Base-Base interactions energy: -238.250 where: short stacking energy: -110.031 Base-Backbone interact. energy: -0.112 local terms energy: -102.584012 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -338.710110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.710110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.835363 (E_RNA) where: Base-Base interactions energy: -230.796 where: short stacking energy: -101.955 Base-Backbone interact. energy: -0.567 local terms energy: -107.472303 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -12.317 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -29.684 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: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -314.497242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.497242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.028435 (E_RNA) where: Base-Base interactions energy: -217.047 where: short stacking energy: -101.141 Base-Backbone interact. energy: -0.438 local terms energy: -97.543855 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -29.251 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -274.046215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.046215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.691767 (E_RNA) where: Base-Base interactions energy: -196.231 where: short stacking energy: -74.567 Base-Backbone interact. energy: -0.097 local terms energy: -90.363108 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -12.185 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -23.285 Dist. restrs. and SS energy: 12.646 (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: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -399.646763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.646763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.823995 (E_RNA) where: Base-Base interactions energy: -269.378 where: short stacking energy: -126.309 Base-Backbone interact. energy: -0.871 local terms energy: -129.574939 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -385.313377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.313377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.325816 (E_RNA) where: Base-Base interactions energy: -264.912 where: short stacking energy: -119.274 Base-Backbone interact. energy: -0.000 local terms energy: -120.413020 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -377.113334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.113334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.214915 (E_RNA) where: Base-Base interactions energy: -253.529 where: short stacking energy: -117.272 Base-Backbone interact. energy: -0.016 local terms energy: -123.669441 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -33.710 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: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -369.339992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.339992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.764495 (E_RNA) where: Base-Base interactions energy: -243.798 where: short stacking energy: -112.328 Base-Backbone interact. energy: -0.023 local terms energy: -125.943424 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -357.615154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.615154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.750536 (E_RNA) where: Base-Base interactions energy: -247.164 where: short stacking energy: -107.886 Base-Backbone interact. energy: 0.164 local terms energy: -110.750736 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -33.035 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -359.896282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.896282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.194325 (E_RNA) where: Base-Base interactions energy: -250.171 where: short stacking energy: -115.537 Base-Backbone interact. energy: -0.044 local terms energy: -109.979564 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -357.824484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.824484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.738801 (E_RNA) where: Base-Base interactions energy: -243.186 where: short stacking energy: -111.862 Base-Backbone interact. energy: -0.021 local terms energy: -115.532273 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -33.951 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -340.747256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.747256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.303272 (E_RNA) where: Base-Base interactions energy: -234.674 where: short stacking energy: -104.080 Base-Backbone interact. energy: 0.078 local terms energy: -106.707560 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -32.061 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: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -344.116521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.116521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.215196 (E_RNA) where: Base-Base interactions energy: -235.992 where: short stacking energy: -106.308 Base-Backbone interact. energy: -0.237 local terms energy: -107.986150 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -32.261 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: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -275.707922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.707922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.177294 (E_RNA) where: Base-Base interactions energy: -196.096 where: short stacking energy: -87.287 Base-Backbone interact. energy: -0.293 local terms energy: -92.788415 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -23.372 Dist. restrs. and SS energy: 13.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -393.252961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.252961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.333930 (E_RNA) where: Base-Base interactions energy: -268.883 where: short stacking energy: -118.538 Base-Backbone interact. energy: -0.281 local terms energy: -124.169515 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -37.079 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -393.227735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.227735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.471458 (E_RNA) where: Base-Base interactions energy: -270.262 where: short stacking energy: -118.488 Base-Backbone interact. energy: -0.733 local terms energy: -122.477030 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -33.313 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -377.799668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.799668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.124562 (E_RNA) where: Base-Base interactions energy: -253.268 where: short stacking energy: -113.808 Base-Backbone interact. energy: -1.347 local terms energy: -123.509811 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -384.769976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.769976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.960835 (E_RNA) where: Base-Base interactions energy: -266.307 where: short stacking energy: -115.888 Base-Backbone interact. energy: -0.832 local terms energy: -117.821802 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -362.719198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.719198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.052276 (E_RNA) where: Base-Base interactions energy: -245.075 where: short stacking energy: -104.964 Base-Backbone interact. energy: -0.675 local terms energy: -117.302574 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -34.358 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -357.264115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.264115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.277996 (E_RNA) where: Base-Base interactions energy: -245.566 where: short stacking energy: -103.479 Base-Backbone interact. energy: -0.182 local terms energy: -111.529646 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -30.821 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -355.463550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.463550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.656173 (E_RNA) where: Base-Base interactions energy: -240.673 where: short stacking energy: -107.291 Base-Backbone interact. energy: -0.009 local terms energy: -114.973664 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -347.158150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.158150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.425324 (E_RNA) where: Base-Base interactions energy: -228.774 where: short stacking energy: -101.067 Base-Backbone interact. energy: -0.475 local terms energy: -118.176701 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -34.274 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: 93 Temperature: 1.300000 Total energy: -338.808884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.808884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.096147 (E_RNA) where: Base-Base interactions energy: -238.802 where: short stacking energy: -99.929 Base-Backbone interact. energy: -0.318 local terms energy: -99.976012 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -31.225 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: 93 Temperature: 1.350000 Total energy: -285.713378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.713378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.711699 (E_RNA) where: Base-Base interactions energy: -209.988 where: short stacking energy: -79.554 Base-Backbone interact. energy: -0.069 local terms energy: -93.653912 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -23.435 Dist. restrs. and SS energy: 17.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -394.174663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.174663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.240854 (E_RNA) where: Base-Base interactions energy: -269.339 where: short stacking energy: -120.466 Base-Backbone interact. energy: -0.642 local terms energy: -124.259740 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -34.950 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -375.313876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.313876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.458191 (E_RNA) where: Base-Base interactions energy: -254.249 where: short stacking energy: -118.842 Base-Backbone interact. energy: -0.001 local terms energy: -121.208100 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -34.871 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: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -383.850002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.850002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.946364 (E_RNA) where: Base-Base interactions energy: -267.704 where: short stacking energy: -117.907 Base-Backbone interact. energy: -0.001 local terms energy: -116.241454 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -380.142200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.142200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.162414 (E_RNA) where: Base-Base interactions energy: -258.357 where: short stacking energy: -115.123 Base-Backbone interact. energy: -0.177 local terms energy: -121.627917 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -37.084 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: 94 Temperature: 1.100000 Total energy: -374.965787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.965787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.030366 (E_RNA) where: Base-Base interactions energy: -256.918 where: short stacking energy: -113.722 Base-Backbone interact. energy: 0.618 local terms energy: -118.730500 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -34.563 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: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -351.389385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.389385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.638221 (E_RNA) where: Base-Base interactions energy: -237.412 where: short stacking energy: -100.594 Base-Backbone interact. energy: -0.034 local terms energy: -114.192908 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -34.237 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: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -349.035907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.035907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.248852 (E_RNA) where: Base-Base interactions energy: -241.669 where: short stacking energy: -102.184 Base-Backbone interact. energy: -0.048 local terms energy: -107.531476 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -30.065 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: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -317.976558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.976558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.520022 (E_RNA) where: Base-Base interactions energy: -222.993 where: short stacking energy: -91.003 Base-Backbone interact. energy: -0.024 local terms energy: -96.502692 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -28.997 Dist. restrs. and SS energy: 1.543 (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: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -317.158079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.158079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.546975 (E_RNA) where: Base-Base interactions energy: -212.119 where: short stacking energy: -91.094 Base-Backbone interact. energy: -0.373 local terms energy: -105.055092 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -23.956 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -281.858659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.858659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.478996 (E_RNA) where: Base-Base interactions energy: -201.668 where: short stacking energy: -87.389 Base-Backbone interact. energy: -1.069 local terms energy: -94.742007 where: bonds (distance) C4'-P energy: -11.387 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -23.867 Dist. restrs. and SS energy: 15.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -394.687763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.687763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.902803 (E_RNA) where: Base-Base interactions energy: -262.462 where: short stacking energy: -119.440 Base-Backbone interact. energy: -0.672 local terms energy: -131.768749 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -389.756762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.756762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.756762 (E_RNA) where: Base-Base interactions energy: -267.978 where: short stacking energy: -118.729 Base-Backbone interact. energy: -0.004 local terms energy: -121.775195 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -35.757 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -377.478338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.478338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.545233 (E_RNA) where: Base-Base interactions energy: -261.896 where: short stacking energy: -115.581 Base-Backbone interact. energy: 2.560 local terms energy: -118.208412 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -33.222 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: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -366.047165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.047165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.256219 (E_RNA) where: Base-Base interactions energy: -253.028 where: short stacking energy: -114.603 Base-Backbone interact. energy: 1.381 local terms energy: -114.608282 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -34.888 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: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -362.431643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.431643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.491063 (E_RNA) where: Base-Base interactions energy: -245.067 where: short stacking energy: -112.930 Base-Backbone interact. energy: -0.317 local terms energy: -117.106569 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -348.195692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.195692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.858571 (E_RNA) where: Base-Base interactions energy: -231.517 where: short stacking energy: -106.442 Base-Backbone interact. energy: -0.518 local terms energy: -116.823604 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -31.841 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -359.466558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.466558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.563485 (E_RNA) where: Base-Base interactions energy: -256.164 where: short stacking energy: -106.596 Base-Backbone interact. energy: -0.016 local terms energy: -103.383424 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -30.709 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: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -335.332293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.332293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.803707 (E_RNA) where: Base-Base interactions energy: -227.092 where: short stacking energy: -101.926 Base-Backbone interact. energy: -0.584 local terms energy: -108.127644 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -28.168 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -347.625366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.625366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.253576 (E_RNA) where: Base-Base interactions energy: -232.969 where: short stacking energy: -100.318 Base-Backbone interact. energy: -0.274 local terms energy: -115.010558 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -279.934495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.934495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.629347 (E_RNA) where: Base-Base interactions energy: -207.609 where: short stacking energy: -81.842 Base-Backbone interact. energy: -0.106 local terms energy: -86.914089 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -23.099 Dist. restrs. and SS energy: 14.695 (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: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -391.537466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.537466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.586710 (E_RNA) where: Base-Base interactions energy: -268.057 where: short stacking energy: -116.232 Base-Backbone interact. energy: -0.622 local terms energy: -122.908185 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -386.253177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.253177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.431647 (E_RNA) where: Base-Base interactions energy: -262.974 where: short stacking energy: -120.212 Base-Backbone interact. energy: -0.145 local terms energy: -123.312919 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -372.184449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.184449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.316026 (E_RNA) where: Base-Base interactions energy: -253.212 where: short stacking energy: -118.597 Base-Backbone interact. energy: -0.010 local terms energy: -119.093245 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -356.902522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.902522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.033683 (E_RNA) where: Base-Base interactions energy: -243.610 where: short stacking energy: -109.765 Base-Backbone interact. energy: -0.066 local terms energy: -113.357669 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -358.817700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.817700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.000688 (E_RNA) where: Base-Base interactions energy: -237.103 where: short stacking energy: -110.155 Base-Backbone interact. energy: -0.053 local terms energy: -121.844707 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -34.236 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -348.545896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.545896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.162853 (E_RNA) where: Base-Base interactions energy: -240.247 where: short stacking energy: -105.943 Base-Backbone interact. energy: -0.177 local terms energy: -108.738888 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -33.782 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -350.185928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.185928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.644943 (E_RNA) where: Base-Base interactions energy: -238.481 where: short stacking energy: -103.722 Base-Backbone interact. energy: -0.448 local terms energy: -111.716157 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -32.461 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -336.209770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.209770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.437804 (E_RNA) where: Base-Base interactions energy: -224.310 where: short stacking energy: -94.660 Base-Backbone interact. energy: -0.242 local terms energy: -111.885840 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -34.540 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: 96 Temperature: 1.300000 Total energy: -341.847144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.847144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.067624 (E_RNA) where: Base-Base interactions energy: -237.208 where: short stacking energy: -105.546 Base-Backbone interact. energy: -0.140 local terms energy: -104.719692 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -276.700834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.700834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.747734 (E_RNA) where: Base-Base interactions energy: -197.384 where: short stacking energy: -72.577 Base-Backbone interact. energy: 0.627 local terms energy: -93.991535 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -21.739 Dist. restrs. and SS energy: 14.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -388.125441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.125441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.271759 (E_RNA) where: Base-Base interactions energy: -266.906 where: short stacking energy: -110.886 Base-Backbone interact. energy: -1.065 local terms energy: -120.300828 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -35.950 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -380.426399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.426399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.976396 (E_RNA) where: Base-Base interactions energy: -267.272 where: short stacking energy: -116.518 Base-Backbone interact. energy: -0.370 local terms energy: -113.334217 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -380.614593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.614593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.688257 (E_RNA) where: Base-Base interactions energy: -265.242 where: short stacking energy: -113.187 Base-Backbone interact. energy: -0.014 local terms energy: -115.431884 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -35.131 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: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -375.872822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.872822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.668719 (E_RNA) where: Base-Base interactions energy: -254.789 where: short stacking energy: -111.640 Base-Backbone interact. energy: -0.003 local terms energy: -121.876781 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -36.650 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: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -356.630952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.630952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.187444 (E_RNA) where: Base-Base interactions energy: -248.116 where: short stacking energy: -107.913 Base-Backbone interact. energy: -0.487 local terms energy: -108.585203 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -30.345 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: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -341.718298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.718298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.844165 (E_RNA) where: Base-Base interactions energy: -232.142 where: short stacking energy: -97.457 Base-Backbone interact. energy: -0.011 local terms energy: -109.691406 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -29.524 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -339.974653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.974653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.592436 (E_RNA) where: Base-Base interactions energy: -228.447 where: short stacking energy: -94.593 Base-Backbone interact. energy: 0.546 local terms energy: -112.691480 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -32.001 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -341.463841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.463841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.150600 (E_RNA) where: Base-Base interactions energy: -234.449 where: short stacking energy: -105.122 Base-Backbone interact. energy: -0.011 local terms energy: -107.690884 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -31.205 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: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -313.855851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.855851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.996764 (E_RNA) where: Base-Base interactions energy: -222.389 where: short stacking energy: -91.065 Base-Backbone interact. energy: -0.318 local terms energy: -91.289225 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -275.554131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.554131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.239449 (E_RNA) where: Base-Base interactions energy: -198.820 where: short stacking energy: -74.784 Base-Backbone interact. energy: -0.583 local terms energy: -93.836234 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -22.862 Dist. restrs. and SS energy: 17.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -392.941658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.941658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.973749 (E_RNA) where: Base-Base interactions energy: -260.339 where: short stacking energy: -120.048 Base-Backbone interact. energy: -0.072 local terms energy: -132.562268 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -36.653 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: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -379.786375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.786375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.878209 (E_RNA) where: Base-Base interactions energy: -258.025 where: short stacking energy: -119.666 Base-Backbone interact. energy: -0.385 local terms energy: -121.468811 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -36.896 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: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -375.472604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.472604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.573736 (E_RNA) where: Base-Base interactions energy: -253.731 where: short stacking energy: -107.341 Base-Backbone interact. energy: 1.288 local terms energy: -123.131379 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -34.826 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -373.705226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.705226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.906136 (E_RNA) where: Base-Base interactions energy: -258.109 where: short stacking energy: -115.976 Base-Backbone interact. energy: -0.157 local terms energy: -115.639985 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -33.858 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -352.307158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.307158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.369800 (E_RNA) where: Base-Base interactions energy: -243.770 where: short stacking energy: -107.434 Base-Backbone interact. energy: -0.159 local terms energy: -108.440558 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -31.152 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: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -357.157288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.157288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.307960 (E_RNA) where: Base-Base interactions energy: -237.914 where: short stacking energy: -108.194 Base-Backbone interact. energy: -0.232 local terms energy: -119.161833 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -33.383 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -348.915432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.915432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.296783 (E_RNA) where: Base-Base interactions energy: -245.616 where: short stacking energy: -107.557 Base-Backbone interact. energy: 1.825 local terms energy: -105.505875 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -12.072 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -31.738 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: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -347.413137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.413137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.485317 (E_RNA) where: Base-Base interactions energy: -229.545 where: short stacking energy: -105.956 Base-Backbone interact. energy: -0.301 local terms energy: -117.638558 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -27.494 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: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -328.996375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.996375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.245605 (E_RNA) where: Base-Base interactions energy: -227.128 where: short stacking energy: -97.362 Base-Backbone interact. energy: -0.108 local terms energy: -102.009290 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -29.164 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -260.842562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.842562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.102717 (E_RNA) where: Base-Base interactions energy: -181.849 where: short stacking energy: -78.437 Base-Backbone interact. energy: -0.261 local terms energy: -90.992230 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -20.932 Dist. restrs. and SS energy: 12.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -401.128867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.128867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.558378 (E_RNA) where: Base-Base interactions energy: -276.908 where: short stacking energy: -121.632 Base-Backbone interact. energy: -0.626 local terms energy: -124.023945 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -386.047285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.047285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.107369 (E_RNA) where: Base-Base interactions energy: -264.450 where: short stacking energy: -113.600 Base-Backbone interact. energy: -0.062 local terms energy: -121.595021 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -36.441 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: 99 Temperature: 1.000000 Total energy: -376.306945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.306945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.383862 (E_RNA) where: Base-Base interactions energy: -252.715 where: short stacking energy: -107.987 Base-Backbone interact. energy: -0.103 local terms energy: -123.566237 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -34.276 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -377.374959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.374959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.641140 (E_RNA) where: Base-Base interactions energy: -259.094 where: short stacking energy: -115.602 Base-Backbone interact. energy: -0.459 local terms energy: -118.087640 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -368.034944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.034944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.660272 (E_RNA) where: Base-Base interactions energy: -254.263 where: short stacking energy: -112.942 Base-Backbone interact. energy: -0.182 local terms energy: -114.215420 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -34.134 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: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -352.916540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.916540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.176058 (E_RNA) where: Base-Base interactions energy: -239.859 where: short stacking energy: -109.858 Base-Backbone interact. energy: -0.275 local terms energy: -113.042564 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -348.154978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.154978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.413585 (E_RNA) where: Base-Base interactions energy: -237.668 where: short stacking energy: -103.037 Base-Backbone interact. energy: -0.057 local terms energy: -110.688530 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -30.536 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -335.949536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.949536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.140537 (E_RNA) where: Base-Base interactions energy: -219.749 where: short stacking energy: -93.782 Base-Backbone interact. energy: -0.058 local terms energy: -116.332582 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -29.512 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -338.808223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.808223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.849869 (E_RNA) where: Base-Base interactions energy: -225.690 where: short stacking energy: -94.224 Base-Backbone interact. energy: -0.011 local terms energy: -113.148556 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -248.353219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.353219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.485226 (E_RNA) where: Base-Base interactions energy: -180.935 where: short stacking energy: -77.110 Base-Backbone interact. energy: -1.759 local terms energy: -79.790982 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -15.642 Dist. restrs. and SS energy: 14.132 (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: 100 Temperature: 0.900000 Total energy: -396.007415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.007415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.125401 (E_RNA) where: Base-Base interactions energy: -271.996 where: short stacking energy: -124.535 Base-Backbone interact. energy: -0.002 local terms energy: -124.127045 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -34.554 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -392.298196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.298196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.451417 (E_RNA) where: Base-Base interactions energy: -275.960 where: short stacking energy: -114.584 Base-Backbone interact. energy: -0.590 local terms energy: -115.901928 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -35.047 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -393.306136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.306136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.473961 (E_RNA) where: Base-Base interactions energy: -268.082 where: short stacking energy: -121.506 Base-Backbone interact. energy: -0.038 local terms energy: -125.353892 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -38.377 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: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -380.907176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.907176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.191731 (E_RNA) where: Base-Base interactions energy: -255.932 where: short stacking energy: -120.344 Base-Backbone interact. energy: 0.041 local terms energy: -125.301205 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -36.242 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: 100 Temperature: 1.100000 Total energy: -373.176933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.176933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.376801 (E_RNA) where: Base-Base interactions energy: -253.190 where: short stacking energy: -111.573 Base-Backbone interact. energy: -0.012 local terms energy: -120.174420 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -35.083 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: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -363.326683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.326683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.597565 (E_RNA) where: Base-Base interactions energy: -239.372 where: short stacking energy: -112.261 Base-Backbone interact. energy: -0.033 local terms energy: -124.191972 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -346.911881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.911881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.042214 (E_RNA) where: Base-Base interactions energy: -229.808 where: short stacking energy: -101.415 Base-Backbone interact. energy: -0.668 local terms energy: -116.565603 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -29.435 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -344.765140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.765140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.824503 (E_RNA) where: Base-Base interactions energy: -232.963 where: short stacking energy: -100.163 Base-Backbone interact. energy: -0.134 local terms energy: -111.727359 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -28.866 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -331.421563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.421563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.608197 (E_RNA) where: Base-Base interactions energy: -235.736 where: short stacking energy: -95.451 Base-Backbone interact. energy: -0.273 local terms energy: -95.599542 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -23.617 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -234.953885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.953885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.902783 (E_RNA) where: Base-Base interactions energy: -159.814 where: short stacking energy: -66.611 Base-Backbone interact. energy: -0.311 local terms energy: -86.777797 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -18.451 Dist. restrs. and SS energy: 11.949 (S_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: 101 Temperature: 0.900000 Total energy: -390.304402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.304402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.454174 (E_RNA) where: Base-Base interactions energy: -263.170 where: short stacking energy: -121.627 Base-Backbone interact. energy: 0.351 local terms energy: -127.635148 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -36.453 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: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -383.156757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.156757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.376708 (E_RNA) where: Base-Base interactions energy: -250.435 where: short stacking energy: -117.387 Base-Backbone interact. energy: -0.636 local terms energy: -132.305582 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -375.964758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.964758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.144902 (E_RNA) where: Base-Base interactions energy: -254.301 where: short stacking energy: -115.409 Base-Backbone interact. energy: 0.754 local terms energy: -122.598060 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -36.615 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: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -371.713490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.713490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.837656 (E_RNA) where: Base-Base interactions energy: -255.579 where: short stacking energy: -112.002 Base-Backbone interact. energy: -0.101 local terms energy: -116.157810 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -35.268 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -360.489637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.489637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.982066 (E_RNA) where: Base-Base interactions energy: -244.206 where: short stacking energy: -101.759 Base-Backbone interact. energy: -0.367 local terms energy: -116.408970 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -30.226 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: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -355.751393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.751393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.046375 (E_RNA) where: Base-Base interactions energy: -236.800 where: short stacking energy: -104.754 Base-Backbone interact. energy: -0.171 local terms energy: -119.075350 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -31.826 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: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -343.382261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.382261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.508962 (E_RNA) where: Base-Base interactions energy: -233.253 where: short stacking energy: -105.571 Base-Backbone interact. energy: -0.737 local terms energy: -109.519254 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -31.141 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -348.361338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.361338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.466656 (E_RNA) where: Base-Base interactions energy: -240.395 where: short stacking energy: -106.552 Base-Backbone interact. energy: -2.466 local terms energy: -105.604910 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -337.254457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.254457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.902675 (E_RNA) where: Base-Base interactions energy: -220.352 where: short stacking energy: -98.979 Base-Backbone interact. energy: -0.020 local terms energy: -117.530016 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -30.104 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -249.254138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.254138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.665458 (E_RNA) where: Base-Base interactions energy: -171.636 where: short stacking energy: -72.901 Base-Backbone interact. energy: -0.198 local terms energy: -90.831518 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -19.514 Dist. restrs. and SS energy: 13.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -399.833530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.833530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.957230 (E_RNA) where: Base-Base interactions energy: -277.630 where: short stacking energy: -121.943 Base-Backbone interact. energy: -0.627 local terms energy: -121.700095 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -35.978 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: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -374.968655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.968655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.160897 (E_RNA) where: Base-Base interactions energy: -263.510 where: short stacking energy: -118.715 Base-Backbone interact. energy: -0.098 local terms energy: -111.552688 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -379.282202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.282202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.441665 (E_RNA) where: Base-Base interactions energy: -250.643 where: short stacking energy: -113.089 Base-Backbone interact. energy: -0.043 local terms energy: -128.755176 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -360.199797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.199797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.298891 (E_RNA) where: Base-Base interactions energy: -239.408 where: short stacking energy: -103.546 Base-Backbone interact. energy: -0.038 local terms energy: -120.853368 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -30.559 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: 102 Temperature: 1.100000 Total energy: -350.370526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.370526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.567108 (E_RNA) where: Base-Base interactions energy: -240.471 where: short stacking energy: -111.074 Base-Backbone interact. energy: -0.068 local terms energy: -110.028738 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -32.273 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -361.161881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.161881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.286126 (E_RNA) where: Base-Base interactions energy: -239.910 where: short stacking energy: -105.627 Base-Backbone interact. energy: -0.160 local terms energy: -121.216498 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -35.326 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: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -341.716867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.716867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.783414 (E_RNA) where: Base-Base interactions energy: -229.338 where: short stacking energy: -105.128 Base-Backbone interact. energy: -0.001 local terms energy: -112.445072 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -33.229 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -340.195077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.195077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.305334 (E_RNA) where: Base-Base interactions energy: -230.409 where: short stacking energy: -95.144 Base-Backbone interact. energy: -0.369 local terms energy: -109.527500 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -28.741 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: 102 Temperature: 1.300000 Total energy: -339.603079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.603079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.771939 (E_RNA) where: Base-Base interactions energy: -233.522 where: short stacking energy: -97.492 Base-Backbone interact. energy: -0.129 local terms energy: -106.120690 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -33.736 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: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -289.947653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.947653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.182454 (E_RNA) where: Base-Base interactions energy: -204.818 where: short stacking energy: -84.517 Base-Backbone interact. energy: -0.150 local terms energy: -85.214505 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -24.103 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: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -400.693087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.693087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.750101 (E_RNA) where: Base-Base interactions energy: -274.930 where: short stacking energy: -122.624 Base-Backbone interact. energy: -0.002 local terms energy: -125.818245 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -383.051813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.051813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.132258 (E_RNA) where: Base-Base interactions energy: -265.490 where: short stacking energy: -118.320 Base-Backbone interact. energy: -0.004 local terms energy: -117.637581 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -33.629 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: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -381.356479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.356479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.442890 (E_RNA) where: Base-Base interactions energy: -259.561 where: short stacking energy: -111.686 Base-Backbone interact. energy: -0.109 local terms energy: -121.772965 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -365.058089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.058089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.186939 (E_RNA) where: Base-Base interactions energy: -254.203 where: short stacking energy: -109.359 Base-Backbone interact. energy: -0.069 local terms energy: -110.914747 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -32.836 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: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -367.579522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.579522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.737507 (E_RNA) where: Base-Base interactions energy: -252.089 where: short stacking energy: -107.802 Base-Backbone interact. energy: -1.374 local terms energy: -114.274942 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -36.495 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: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -345.592819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.592819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.681403 (E_RNA) where: Base-Base interactions energy: -231.218 where: short stacking energy: -98.231 Base-Backbone interact. energy: -0.862 local terms energy: -113.601428 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -27.367 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: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -346.662977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.662977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.896056 (E_RNA) where: Base-Base interactions energy: -234.664 where: short stacking energy: -108.167 Base-Backbone interact. energy: -0.167 local terms energy: -112.064278 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -34.390 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: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -327.780208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.780208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.956805 (E_RNA) where: Base-Base interactions energy: -222.813 where: short stacking energy: -93.981 Base-Backbone interact. energy: -0.336 local terms energy: -104.807809 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -27.217 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -345.577129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.577129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.297640 (E_RNA) where: Base-Base interactions energy: -241.212 where: short stacking energy: -105.125 Base-Backbone interact. energy: -0.024 local terms energy: -105.061842 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -24.981 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -310.734737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.734737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.876409 (E_RNA) where: Base-Base interactions energy: -213.362 where: short stacking energy: -95.654 Base-Backbone interact. energy: -0.482 local terms energy: -97.031504 where: bonds (distance) C4'-P energy: -11.524 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -30.120 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -399.979177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.979177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.044693 (E_RNA) where: Base-Base interactions energy: -271.410 where: short stacking energy: -125.093 Base-Backbone interact. energy: -0.619 local terms energy: -128.015353 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -390.566564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.566564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.828418 (E_RNA) where: Base-Base interactions energy: -262.896 where: short stacking energy: -111.842 Base-Backbone interact. energy: -0.350 local terms energy: -127.582454 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -35.054 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -374.179463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.179463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.511779 (E_RNA) where: Base-Base interactions energy: -256.336 where: short stacking energy: -114.856 Base-Backbone interact. energy: -0.892 local terms energy: -117.283442 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -369.913243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.913243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.080395 (E_RNA) where: Base-Base interactions energy: -254.217 where: short stacking energy: -115.120 Base-Backbone interact. energy: 0.146 local terms energy: -116.008625 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -34.052 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: 104 Temperature: 1.100000 Total energy: -364.380998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.380998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.552375 (E_RNA) where: Base-Base interactions energy: -247.246 where: short stacking energy: -112.069 Base-Backbone interact. energy: -0.587 local terms energy: -116.719285 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -358.461628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.461628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.262683 (E_RNA) where: Base-Base interactions energy: -248.564 where: short stacking energy: -110.703 Base-Backbone interact. energy: -0.032 local terms energy: -110.666283 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -349.062329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.062329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.407999 (E_RNA) where: Base-Base interactions energy: -236.848 where: short stacking energy: -97.432 Base-Backbone interact. energy: -0.078 local terms energy: -112.482532 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -31.106 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -327.548892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.548892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.935546 (E_RNA) where: Base-Base interactions energy: -228.608 where: short stacking energy: -103.683 Base-Backbone interact. energy: 0.466 local terms energy: -99.793899 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -26.146 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: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -324.237410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.237410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.656039 (E_RNA) where: Base-Base interactions energy: -233.078 where: short stacking energy: -101.745 Base-Backbone interact. energy: -0.700 local terms energy: -90.878249 where: bonds (distance) C4'-P energy: -9.946 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -27.587 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: 10, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -306.634285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.634285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.268529 (E_RNA) where: Base-Base interactions energy: -207.550 where: short stacking energy: -84.403 Base-Backbone interact. energy: 0.993 local terms energy: -100.711622 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -29.418 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: 105 Temperature: 0.900000 Total energy: -395.555819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.555819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.719165 (E_RNA) where: Base-Base interactions energy: -272.461 where: short stacking energy: -120.030 Base-Backbone interact. energy: -0.003 local terms energy: -123.254922 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -33.311 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -390.065447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.065447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.190074 (E_RNA) where: Base-Base interactions energy: -263.303 where: short stacking energy: -123.195 Base-Backbone interact. energy: 1.187 local terms energy: -128.074076 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -38.575 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: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -376.799684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.799684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.007940 (E_RNA) where: Base-Base interactions energy: -253.042 where: short stacking energy: -121.339 Base-Backbone interact. energy: -0.071 local terms energy: -123.895469 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -370.814079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.814079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.017753 (E_RNA) where: Base-Base interactions energy: -257.211 where: short stacking energy: -122.229 Base-Backbone interact. energy: -0.799 local terms energy: -113.008195 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -34.578 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: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -368.628283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.628283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.835598 (E_RNA) where: Base-Base interactions energy: -237.621 where: short stacking energy: -111.540 Base-Backbone interact. energy: -0.442 local terms energy: -130.772789 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -373.981468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.981468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.176945 (E_RNA) where: Base-Base interactions energy: -252.778 where: short stacking energy: -118.477 Base-Backbone interact. energy: -0.056 local terms energy: -121.343724 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -35.817 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: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -349.763561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.763561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.265268 (E_RNA) where: Base-Base interactions energy: -238.551 where: short stacking energy: -101.350 Base-Backbone interact. energy: -0.481 local terms energy: -111.233099 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -32.913 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: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -337.513565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.513565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.768687 (E_RNA) where: Base-Base interactions energy: -225.859 where: short stacking energy: -101.538 Base-Backbone interact. energy: -0.248 local terms energy: -111.661613 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -34.811 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: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -326.524745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.524745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.645112 (E_RNA) where: Base-Base interactions energy: -219.975 where: short stacking energy: -95.264 Base-Backbone interact. energy: -0.619 local terms energy: -106.051630 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -31.568 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: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -330.350947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.350947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.953982 (E_RNA) where: Base-Base interactions energy: -224.616 where: short stacking energy: -96.724 Base-Backbone interact. energy: -0.016 local terms energy: -106.322001 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -390.110699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.110699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.510484 (E_RNA) where: Base-Base interactions energy: -272.711 where: short stacking energy: -118.815 Base-Backbone interact. energy: -0.035 local terms energy: -117.764048 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -33.745 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -377.669528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.669528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.750510 (E_RNA) where: Base-Base interactions energy: -257.618 where: short stacking energy: -118.167 Base-Backbone interact. energy: -0.172 local terms energy: -119.960421 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -33.076 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -379.759473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.759473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.232070 (E_RNA) where: Base-Base interactions energy: -262.718 where: short stacking energy: -120.447 Base-Backbone interact. energy: -0.156 local terms energy: -117.358388 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -372.251109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.251109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.461286 (E_RNA) where: Base-Base interactions energy: -259.005 where: short stacking energy: -111.101 Base-Backbone interact. energy: -0.126 local terms energy: -113.330336 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -35.009 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: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -361.629736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.629736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.665516 (E_RNA) where: Base-Base interactions energy: -246.655 where: short stacking energy: -106.571 Base-Backbone interact. energy: -0.006 local terms energy: -115.004041 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -32.501 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: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -350.049567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.049567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.315564 (E_RNA) where: Base-Base interactions energy: -231.115 where: short stacking energy: -102.152 Base-Backbone interact. energy: -0.930 local terms energy: -118.270437 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -33.292 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -353.724706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.724706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.042926 (E_RNA) where: Base-Base interactions energy: -236.782 where: short stacking energy: -104.001 Base-Backbone interact. energy: -0.006 local terms energy: -117.255528 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -30.305 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -361.906892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.906892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.853295 (E_RNA) where: Base-Base interactions energy: -245.009 where: short stacking energy: -114.269 Base-Backbone interact. energy: -0.241 local terms energy: -117.603356 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -36.158 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: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -316.108187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.108187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.419771 (E_RNA) where: Base-Base interactions energy: -222.526 where: short stacking energy: -90.477 Base-Backbone interact. energy: -0.688 local terms energy: -93.205296 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -30.966 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: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -314.506544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.506544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.739923 (E_RNA) where: Base-Base interactions energy: -214.237 where: short stacking energy: -94.516 Base-Backbone interact. energy: 0.907 local terms energy: -101.409550 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -28.775 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: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -390.693255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.693255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.772791 (E_RNA) where: Base-Base interactions energy: -264.389 where: short stacking energy: -124.124 Base-Backbone interact. energy: -0.013 local terms energy: -126.370517 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -386.551665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.551665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.712887 (E_RNA) where: Base-Base interactions energy: -261.829 where: short stacking energy: -117.149 Base-Backbone interact. energy: -0.224 local terms energy: -124.660059 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -37.573 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: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -369.821795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.821795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.892827 (E_RNA) where: Base-Base interactions energy: -251.435 where: short stacking energy: -113.097 Base-Backbone interact. energy: -0.254 local terms energy: -118.203577 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -368.078910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.078910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.186169 (E_RNA) where: Base-Base interactions energy: -247.062 where: short stacking energy: -104.140 Base-Backbone interact. energy: 0.111 local terms energy: -121.234276 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -33.832 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: 107 Temperature: 1.100000 Total energy: -356.278516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.278516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.501214 (E_RNA) where: Base-Base interactions energy: -247.318 where: short stacking energy: -101.786 Base-Backbone interact. energy: -0.297 local terms energy: -108.886024 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -27.265 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: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -367.801207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.801207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.274292 (E_RNA) where: Base-Base interactions energy: -250.188 where: short stacking energy: -112.327 Base-Backbone interact. energy: -0.702 local terms energy: -117.384045 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -32.376 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: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -349.184954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.184954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.586751 (E_RNA) where: Base-Base interactions energy: -238.842 where: short stacking energy: -106.593 Base-Backbone interact. energy: -0.820 local terms energy: -109.924286 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -33.057 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -341.330298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.330298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.682324 (E_RNA) where: Base-Base interactions energy: -232.863 where: short stacking energy: -103.907 Base-Backbone interact. energy: -0.124 local terms energy: -108.695656 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -30.869 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: 107 Temperature: 1.300000 Total energy: -340.080060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.080060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.451783 (E_RNA) where: Base-Base interactions energy: -228.131 where: short stacking energy: -101.138 Base-Backbone interact. energy: -0.653 local terms energy: -111.667193 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -31.617 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -313.768533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.768533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.136737 (E_RNA) where: Base-Base interactions energy: -222.959 where: short stacking energy: -95.785 Base-Backbone interact. energy: -0.776 local terms energy: -91.402305 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -5.470 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -23.793 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -392.857449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.857449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.924505 (E_RNA) where: Base-Base interactions energy: -264.291 where: short stacking energy: -119.554 Base-Backbone interact. energy: -0.633 local terms energy: -128.000329 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -38.540 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: 108 Temperature: 0.950000 Total energy: -384.553804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.553804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.642229 (E_RNA) where: Base-Base interactions energy: -263.924 where: short stacking energy: -117.216 Base-Backbone interact. energy: -0.024 local terms energy: -120.694472 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -32.305 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -377.262780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.262780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.352139 (E_RNA) where: Base-Base interactions energy: -259.705 where: short stacking energy: -117.079 Base-Backbone interact. energy: -0.150 local terms energy: -117.496519 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -33.803 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -371.331161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.331161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.428187 (E_RNA) where: Base-Base interactions energy: -253.974 where: short stacking energy: -114.186 Base-Backbone interact. energy: -0.041 local terms energy: -117.413280 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -34.674 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: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -358.979860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.979860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.358252 (E_RNA) where: Base-Base interactions energy: -241.275 where: short stacking energy: -106.688 Base-Backbone interact. energy: -0.025 local terms energy: -118.058488 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -351.558385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.558385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.697022 (E_RNA) where: Base-Base interactions energy: -244.250 where: short stacking energy: -108.202 Base-Backbone interact. energy: -0.104 local terms energy: -107.342848 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -32.466 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -349.730853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.730853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.837260 (E_RNA) where: Base-Base interactions energy: -239.609 where: short stacking energy: -101.598 Base-Backbone interact. energy: -0.004 local terms energy: -110.223978 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -31.437 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -327.167089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.167089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.393214 (E_RNA) where: Base-Base interactions energy: -224.085 where: short stacking energy: -99.680 Base-Backbone interact. energy: -0.076 local terms energy: -103.232567 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -29.185 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: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -325.179980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.179980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.610495 (E_RNA) where: Base-Base interactions energy: -227.115 where: short stacking energy: -102.725 Base-Backbone interact. energy: -0.005 local terms energy: -98.490581 where: bonds (distance) C4'-P energy: -5.953 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -281.695330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.695330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.305597 (E_RNA) where: Base-Base interactions energy: -198.635 where: short stacking energy: -84.501 Base-Backbone interact. energy: -0.207 local terms energy: -83.464084 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -22.406 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: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -389.586322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.586322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.796134 (E_RNA) where: Base-Base interactions energy: -261.511 where: short stacking energy: -115.217 Base-Backbone interact. energy: -0.022 local terms energy: -128.262744 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -394.451200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.451200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.846032 (E_RNA) where: Base-Base interactions energy: -278.663 where: short stacking energy: -120.352 Base-Backbone interact. energy: -0.002 local terms energy: -116.180633 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -381.992730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.992730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.030008 (E_RNA) where: Base-Base interactions energy: -262.204 where: short stacking energy: -115.112 Base-Backbone interact. energy: -0.011 local terms energy: -119.814370 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -33.533 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: 109 Temperature: 1.050000 Total energy: -373.271737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.271737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.322989 (E_RNA) where: Base-Base interactions energy: -259.064 where: short stacking energy: -111.625 Base-Backbone interact. energy: -1.177 local terms energy: -113.081641 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -29.113 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -369.083035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.083035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.731872 (E_RNA) where: Base-Base interactions energy: -251.011 where: short stacking energy: -115.398 Base-Backbone interact. energy: -0.806 local terms energy: -117.914985 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -32.348 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: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -360.350704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.350704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.476692 (E_RNA) where: Base-Base interactions energy: -242.334 where: short stacking energy: -107.543 Base-Backbone interact. energy: -0.057 local terms energy: -118.086139 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -34.050 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -345.823041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.823041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.060610 (E_RNA) where: Base-Base interactions energy: -233.729 where: short stacking energy: -110.402 Base-Backbone interact. energy: -0.497 local terms energy: -111.835307 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -35.111 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: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -329.461112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.461112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.896277 (E_RNA) where: Base-Base interactions energy: -231.730 where: short stacking energy: -103.404 Base-Backbone interact. energy: -0.530 local terms energy: -97.635617 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -26.708 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -310.611211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.611211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.811221 (E_RNA) where: Base-Base interactions energy: -225.965 where: short stacking energy: -86.291 Base-Backbone interact. energy: -0.366 local terms energy: -84.479842 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -10.229 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -25.371 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: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -278.940016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.940016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.236808 (E_RNA) where: Base-Base interactions energy: -200.802 where: short stacking energy: -80.295 Base-Backbone interact. energy: -0.215 local terms energy: -78.220317 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -11.119 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -20.046 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: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -395.225996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.225996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.447327 (E_RNA) where: Base-Base interactions energy: -273.136 where: short stacking energy: -127.305 Base-Backbone interact. energy: -0.654 local terms energy: -121.657809 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -394.186439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.186439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.221454 (E_RNA) where: Base-Base interactions energy: -267.633 where: short stacking energy: -119.294 Base-Backbone interact. energy: -0.128 local terms energy: -126.460094 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -38.074 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: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -382.880989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.880989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.029298 (E_RNA) where: Base-Base interactions energy: -260.906 where: short stacking energy: -119.307 Base-Backbone interact. energy: -0.382 local terms energy: -121.741476 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -381.419646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.419646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.511448 (E_RNA) where: Base-Base interactions energy: -258.854 where: short stacking energy: -114.226 Base-Backbone interact. energy: -0.449 local terms energy: -122.208520 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -34.785 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: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -363.304777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.304777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.468207 (E_RNA) where: Base-Base interactions energy: -245.385 where: short stacking energy: -105.010 Base-Backbone interact. energy: -0.093 local terms energy: -117.990426 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -31.588 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -360.888921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.888921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.964255 (E_RNA) where: Base-Base interactions energy: -248.703 where: short stacking energy: -109.455 Base-Backbone interact. energy: 0.419 local terms energy: -112.680588 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -31.768 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: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -345.720539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.720539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.138142 (E_RNA) where: Base-Base interactions energy: -228.669 where: short stacking energy: -88.752 Base-Backbone interact. energy: -0.636 local terms energy: -116.833501 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -33.557 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -349.742633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.742633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.686093 (E_RNA) where: Base-Base interactions energy: -244.152 where: short stacking energy: -118.502 Base-Backbone interact. energy: -0.486 local terms energy: -106.048127 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -10.591 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -32.367 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -314.411135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.411135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.103045 (E_RNA) where: Base-Base interactions energy: -219.408 where: short stacking energy: -94.512 Base-Backbone interact. energy: -0.599 local terms energy: -95.095567 where: bonds (distance) C4'-P energy: -11.451 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -26.556 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -326.342204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.342204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.089886 (E_RNA) where: Base-Base interactions energy: -215.775 where: short stacking energy: -87.765 Base-Backbone interact. energy: -0.099 local terms energy: -111.215565 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -31.998 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -385.904727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.904727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.937106 (E_RNA) where: Base-Base interactions energy: -266.409 where: short stacking energy: -118.166 Base-Backbone interact. energy: -0.345 local terms energy: -119.183086 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -34.862 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: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -384.218698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.218698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.826304 (E_RNA) where: Base-Base interactions energy: -266.607 where: short stacking energy: -116.102 Base-Backbone interact. energy: -0.443 local terms energy: -117.776242 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -373.862374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.862374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.982136 (E_RNA) where: Base-Base interactions energy: -242.971 where: short stacking energy: -107.277 Base-Backbone interact. energy: -1.124 local terms energy: -129.887082 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -36.231 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: 111 Temperature: 1.050000 Total energy: -373.003544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.003544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.064267 (E_RNA) where: Base-Base interactions energy: -247.839 where: short stacking energy: -105.460 Base-Backbone interact. energy: -0.013 local terms energy: -125.212138 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -33.275 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -366.978891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.978891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.280779 (E_RNA) where: Base-Base interactions energy: -251.196 where: short stacking energy: -113.140 Base-Backbone interact. energy: -0.055 local terms energy: -116.029705 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -342.871827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.871827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.487244 (E_RNA) where: Base-Base interactions energy: -222.393 where: short stacking energy: -107.165 Base-Backbone interact. energy: -0.056 local terms energy: -121.038686 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -35.449 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: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -375.983241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.983241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.363233 (E_RNA) where: Base-Base interactions energy: -256.247 where: short stacking energy: -116.552 Base-Backbone interact. energy: -0.009 local terms energy: -120.106335 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -37.008 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: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -320.156406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.156406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.492520 (E_RNA) where: Base-Base interactions energy: -217.250 where: short stacking energy: -96.576 Base-Backbone interact. energy: -0.013 local terms energy: -103.229076 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -15.249 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -31.567 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: 111 Temperature: 1.300000 Total energy: -339.418299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.418299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.936127 (E_RNA) where: Base-Base interactions energy: -243.999 where: short stacking energy: -113.043 Base-Backbone interact. energy: -0.042 local terms energy: -95.894647 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -9.951 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -34.949 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: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -328.983026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.983026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.334868 (E_RNA) where: Base-Base interactions energy: -233.279 where: short stacking energy: -105.410 Base-Backbone interact. energy: -0.068 local terms energy: -95.987341 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -13.010 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -28.643 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: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -394.694981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.694981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.741100 (E_RNA) where: Base-Base interactions energy: -261.057 where: short stacking energy: -121.003 Base-Backbone interact. energy: -0.494 local terms energy: -133.189782 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -36.816 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: 112 Temperature: 0.950000 Total energy: -390.489230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.489230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.747060 (E_RNA) where: Base-Base interactions energy: -275.287 where: short stacking energy: -117.283 Base-Backbone interact. energy: -0.039 local terms energy: -115.420957 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -33.798 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: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -377.722307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.722307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.929697 (E_RNA) where: Base-Base interactions energy: -256.388 where: short stacking energy: -115.805 Base-Backbone interact. energy: -0.012 local terms energy: -121.529913 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -36.345 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: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -368.797771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.797771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.983925 (E_RNA) where: Base-Base interactions energy: -243.313 where: short stacking energy: -104.932 Base-Backbone interact. energy: -0.015 local terms energy: -125.655290 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -35.806 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -368.178169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.178169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.377433 (E_RNA) where: Base-Base interactions energy: -246.949 where: short stacking energy: -110.736 Base-Backbone interact. energy: -0.013 local terms energy: -121.415369 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -356.098834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.098834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.330624 (E_RNA) where: Base-Base interactions energy: -244.160 where: short stacking energy: -116.379 Base-Backbone interact. energy: -0.298 local terms energy: -111.872684 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -33.643 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: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -340.197767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.197767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.918159 (E_RNA) where: Base-Base interactions energy: -234.687 where: short stacking energy: -101.540 Base-Backbone interact. energy: -0.023 local terms energy: -106.208183 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -34.878 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: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -328.046568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.046568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.227506 (E_RNA) where: Base-Base interactions energy: -231.165 where: short stacking energy: -95.550 Base-Backbone interact. energy: -0.094 local terms energy: -96.968881 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -30.925 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -332.174569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.174569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.524437 (E_RNA) where: Base-Base interactions energy: -232.858 where: short stacking energy: -104.378 Base-Backbone interact. energy: 0.958 local terms energy: -100.624390 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -29.364 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -331.196782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.196782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.376513 (E_RNA) where: Base-Base interactions energy: -240.029 where: short stacking energy: -96.692 Base-Backbone interact. energy: 0.590 local terms energy: -91.937872 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -395.537281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.537281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.798648 (E_RNA) where: Base-Base interactions energy: -267.144 where: short stacking energy: -124.570 Base-Backbone interact. energy: -0.480 local terms energy: -128.175391 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -384.249860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.249860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.412278 (E_RNA) where: Base-Base interactions energy: -261.070 where: short stacking energy: -114.445 Base-Backbone interact. energy: -0.085 local terms energy: -123.257283 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -33.121 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -370.877006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.877006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.966025 (E_RNA) where: Base-Base interactions energy: -257.319 where: short stacking energy: -120.775 Base-Backbone interact. energy: -0.012 local terms energy: -113.635010 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -36.308 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -379.319694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.319694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.581741 (E_RNA) where: Base-Base interactions energy: -254.865 where: short stacking energy: -112.820 Base-Backbone interact. energy: -0.021 local terms energy: -124.695957 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -34.605 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: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -372.454917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.454917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.642191 (E_RNA) where: Base-Base interactions energy: -257.888 where: short stacking energy: -117.747 Base-Backbone interact. energy: -0.005 local terms energy: -114.749293 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -36.586 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: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -359.081488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.081488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.226623 (E_RNA) where: Base-Base interactions energy: -248.535 where: short stacking energy: -109.572 Base-Backbone interact. energy: -0.241 local terms energy: -110.450131 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -33.847 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: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -346.794158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.794158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.207407 (E_RNA) where: Base-Base interactions energy: -240.275 where: short stacking energy: -108.046 Base-Backbone interact. energy: -0.008 local terms energy: -106.924864 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -32.661 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: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -338.831625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.831625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.934814 (E_RNA) where: Base-Base interactions energy: -224.159 where: short stacking energy: -101.122 Base-Backbone interact. energy: -0.782 local terms energy: -113.992955 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -32.560 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: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -329.866478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.866478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.198251 (E_RNA) where: Base-Base interactions energy: -232.746 where: short stacking energy: -107.027 Base-Backbone interact. energy: -0.671 local terms energy: -96.781883 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -32.444 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -318.896556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.896556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.016053 (E_RNA) where: Base-Base interactions energy: -220.861 where: short stacking energy: -92.400 Base-Backbone interact. energy: -0.081 local terms energy: -98.073502 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -29.103 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -394.313978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.313978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.413569 (E_RNA) where: Base-Base interactions energy: -267.916 where: short stacking energy: -117.871 Base-Backbone interact. energy: -0.010 local terms energy: -126.487735 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -35.571 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: 114 Temperature: 0.950000 Total energy: -395.485226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.485226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.917369 (E_RNA) where: Base-Base interactions energy: -269.768 where: short stacking energy: -117.710 Base-Backbone interact. energy: -0.001 local terms energy: -126.148461 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -376.604960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.604960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.643191 (E_RNA) where: Base-Base interactions energy: -255.903 where: short stacking energy: -113.435 Base-Backbone interact. energy: 0.442 local terms energy: -121.182119 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -32.080 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: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -358.245096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.245096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.247996 (E_RNA) where: Base-Base interactions energy: -239.926 where: short stacking energy: -104.678 Base-Backbone interact. energy: -0.044 local terms energy: -118.277661 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -31.189 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -367.857688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.857688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.919297 (E_RNA) where: Base-Base interactions energy: -254.689 where: short stacking energy: -114.705 Base-Backbone interact. energy: -0.015 local terms energy: -113.215106 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -32.697 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: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -348.575795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.575795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.623449 (E_RNA) where: Base-Base interactions energy: -237.993 where: short stacking energy: -111.153 Base-Backbone interact. energy: -0.024 local terms energy: -110.606353 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -34.481 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -363.122361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.122361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.317903 (E_RNA) where: Base-Base interactions energy: -256.663 where: short stacking energy: -118.889 Base-Backbone interact. energy: -0.006 local terms energy: -106.649390 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -30.664 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -336.543219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.543219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.994424 (E_RNA) where: Base-Base interactions energy: -228.111 where: short stacking energy: -89.328 Base-Backbone interact. energy: -0.238 local terms energy: -108.645838 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -29.750 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -331.854785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.854785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.058715 (E_RNA) where: Base-Base interactions energy: -231.571 where: short stacking energy: -95.807 Base-Backbone interact. energy: -0.009 local terms energy: -100.478453 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -31.817 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -329.843267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.843267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.889155 (E_RNA) where: Base-Base interactions energy: -224.813 where: short stacking energy: -98.755 Base-Backbone interact. energy: -0.779 local terms energy: -104.297244 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -28.103 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -388.927850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.927850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.119738 (E_RNA) where: Base-Base interactions energy: -261.246 where: short stacking energy: -115.274 Base-Backbone interact. energy: -0.586 local terms energy: -127.288125 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -389.380041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.380041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.538151 (E_RNA) where: Base-Base interactions energy: -257.949 where: short stacking energy: -112.785 Base-Backbone interact. energy: -0.001 local terms energy: -131.588119 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -37.793 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: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -382.601696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.601696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.713801 (E_RNA) where: Base-Base interactions energy: -257.314 where: short stacking energy: -113.790 Base-Backbone interact. energy: -0.006 local terms energy: -125.394261 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -34.530 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: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -368.089740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.089740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.377662 (E_RNA) where: Base-Base interactions energy: -254.239 where: short stacking energy: -116.583 Base-Backbone interact. energy: -0.068 local terms energy: -114.069956 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -35.474 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: 115 Temperature: 1.100000 Total energy: -357.542687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.542687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.707639 (E_RNA) where: Base-Base interactions energy: -246.589 where: short stacking energy: -103.346 Base-Backbone interact. energy: 0.451 local terms energy: -111.569803 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -29.715 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: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -354.440395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.440395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.616099 (E_RNA) where: Base-Base interactions energy: -241.276 where: short stacking energy: -107.739 Base-Backbone interact. energy: -0.002 local terms energy: -113.338225 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -33.959 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: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -336.319156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.319156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.669133 (E_RNA) where: Base-Base interactions energy: -231.712 where: short stacking energy: -93.156 Base-Backbone interact. energy: -0.246 local terms energy: -104.711184 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -31.062 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: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -337.789225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.789225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.965561 (E_RNA) where: Base-Base interactions energy: -235.323 where: short stacking energy: -100.749 Base-Backbone interact. energy: -0.299 local terms energy: -102.343084 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -29.368 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -335.612254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.612254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.998271 (E_RNA) where: Base-Base interactions energy: -229.763 where: short stacking energy: -102.612 Base-Backbone interact. energy: -0.001 local terms energy: -106.234424 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -32.720 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -327.631399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.631399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.892804 (E_RNA) where: Base-Base interactions energy: -223.930 where: short stacking energy: -95.013 Base-Backbone interact. energy: -0.124 local terms energy: -103.839376 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -30.511 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -386.147590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.147590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.228291 (E_RNA) where: Base-Base interactions energy: -257.607 where: short stacking energy: -112.042 Base-Backbone interact. energy: -0.484 local terms energy: -128.136526 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -36.364 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: 116 Temperature: 0.950000 Total energy: -379.437043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.437043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.771952 (E_RNA) where: Base-Base interactions energy: -258.321 where: short stacking energy: -114.746 Base-Backbone interact. energy: -0.021 local terms energy: -121.430732 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -33.432 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -381.199747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.199747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.272326 (E_RNA) where: Base-Base interactions energy: -262.923 where: short stacking energy: -113.216 Base-Backbone interact. energy: -0.348 local terms energy: -118.001136 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -33.381 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -368.043313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.043313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.063320 (E_RNA) where: Base-Base interactions energy: -253.688 where: short stacking energy: -113.880 Base-Backbone interact. energy: -0.006 local terms energy: -114.369754 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -35.492 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: 116 Temperature: 1.100000 Total energy: -366.623469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.623469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.014976 (E_RNA) where: Base-Base interactions energy: -239.097 where: short stacking energy: -107.353 Base-Backbone interact. energy: -1.319 local terms energy: -126.599316 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -35.240 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -366.915325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.915325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.543024 (E_RNA) where: Base-Base interactions energy: -248.802 where: short stacking energy: -110.425 Base-Backbone interact. energy: -1.110 local terms energy: -117.631637 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -36.448 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -349.407417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.407417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.533314 (E_RNA) where: Base-Base interactions energy: -238.000 where: short stacking energy: -107.073 Base-Backbone interact. energy: 0.193 local terms energy: -111.726995 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -29.845 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -323.964537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.964537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.267643 (E_RNA) where: Base-Base interactions energy: -234.662 where: short stacking energy: -97.604 Base-Backbone interact. energy: 1.418 local terms energy: -91.023840 where: bonds (distance) C4'-P energy: -11.773 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -29.102 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: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -347.161349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.161349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.409632 (E_RNA) where: Base-Base interactions energy: -234.090 where: short stacking energy: -106.177 Base-Backbone interact. energy: -0.019 local terms energy: -113.300524 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -35.378 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: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -333.683600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.683600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.867880 (E_RNA) where: Base-Base interactions energy: -223.811 where: short stacking energy: -97.003 Base-Backbone interact. energy: -1.268 local terms energy: -108.788980 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -31.062 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -392.489504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.489504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.511549 (E_RNA) where: Base-Base interactions energy: -262.416 where: short stacking energy: -115.935 Base-Backbone interact. energy: -0.041 local terms energy: -130.054241 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -35.439 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: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -387.513137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.513137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.728557 (E_RNA) where: Base-Base interactions energy: -257.989 where: short stacking energy: -116.065 Base-Backbone interact. energy: -0.627 local terms energy: -129.112266 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -38.307 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: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -381.271173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.271173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.348462 (E_RNA) where: Base-Base interactions energy: -260.951 where: short stacking energy: -111.183 Base-Backbone interact. energy: -0.379 local terms energy: -120.018303 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -374.779142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.779142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.887510 (E_RNA) where: Base-Base interactions energy: -262.890 where: short stacking energy: -114.516 Base-Backbone interact. energy: -0.316 local terms energy: -111.681868 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -365.418137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.418137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.557108 (E_RNA) where: Base-Base interactions energy: -249.865 where: short stacking energy: -112.675 Base-Backbone interact. energy: -0.067 local terms energy: -115.624556 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -33.852 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: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -364.285444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.285444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.554874 (E_RNA) where: Base-Base interactions energy: -231.041 where: short stacking energy: -107.742 Base-Backbone interact. energy: -0.734 local terms energy: -132.779758 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -355.385755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.385755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.875590 (E_RNA) where: Base-Base interactions energy: -250.347 where: short stacking energy: -110.249 Base-Backbone interact. energy: -2.386 local terms energy: -103.143114 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -34.067 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -324.142137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.142137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.577923 (E_RNA) where: Base-Base interactions energy: -225.106 where: short stacking energy: -91.747 Base-Backbone interact. energy: 0.191 local terms energy: -99.662598 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -27.947 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -332.635067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.635067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.133634 (E_RNA) where: Base-Base interactions energy: -219.504 where: short stacking energy: -95.657 Base-Backbone interact. energy: -0.003 local terms energy: -113.627268 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -33.508 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -320.775228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.775228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.161294 (E_RNA) where: Base-Base interactions energy: -223.222 where: short stacking energy: -99.387 Base-Backbone interact. energy: 4.225 local terms energy: -102.164204 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -28.338 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -395.990917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.990917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.110833 (E_RNA) where: Base-Base interactions energy: -267.329 where: short stacking energy: -122.017 Base-Backbone interact. energy: -0.005 local terms energy: -128.776575 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -386.385310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.385310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.687258 (E_RNA) where: Base-Base interactions energy: -263.954 where: short stacking energy: -116.547 Base-Backbone interact. energy: -0.016 local terms energy: -122.717113 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -381.630373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.630373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.768572 (E_RNA) where: Base-Base interactions energy: -252.897 where: short stacking energy: -107.302 Base-Backbone interact. energy: -0.067 local terms energy: -128.804247 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -34.766 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: 118 Temperature: 1.050000 Total energy: -365.236551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.236551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.510751 (E_RNA) where: Base-Base interactions energy: -251.721 where: short stacking energy: -104.141 Base-Backbone interact. energy: -0.093 local terms energy: -113.696791 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -34.618 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: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -360.902166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.902166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.148469 (E_RNA) where: Base-Base interactions energy: -245.696 where: short stacking energy: -117.173 Base-Backbone interact. energy: -0.256 local terms energy: -115.196349 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -362.332981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.332981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.528379 (E_RNA) where: Base-Base interactions energy: -248.463 where: short stacking energy: -113.849 Base-Backbone interact. energy: -0.001 local terms energy: -114.063608 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -35.601 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: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -352.139648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.139648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.229085 (E_RNA) where: Base-Base interactions energy: -228.123 where: short stacking energy: -97.707 Base-Backbone interact. energy: -0.602 local terms energy: -123.504274 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -32.498 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -341.963885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.963885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.128797 (E_RNA) where: Base-Base interactions energy: -228.496 where: short stacking energy: -103.102 Base-Backbone interact. energy: -0.105 local terms energy: -113.527860 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -33.011 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -328.301650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.301650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.436152 (E_RNA) where: Base-Base interactions energy: -224.103 where: short stacking energy: -94.320 Base-Backbone interact. energy: -0.061 local terms energy: -104.272905 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -28.134 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: 118 Temperature: 1.350000 Total energy: -316.738224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.738224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.308710 (E_RNA) where: Base-Base interactions energy: -219.845 where: short stacking energy: -99.176 Base-Backbone interact. energy: 0.440 local terms energy: -97.903450 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -4.883 tors. eta vs tors. theta energy: -27.372 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -394.342685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.342685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.512985 (E_RNA) where: Base-Base interactions energy: -270.452 where: short stacking energy: -123.746 Base-Backbone interact. energy: -0.009 local terms energy: -124.051634 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -385.270505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.270505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.306358 (E_RNA) where: Base-Base interactions energy: -264.546 where: short stacking energy: -106.303 Base-Backbone interact. energy: -0.495 local terms energy: -120.266161 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -36.426 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: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -381.694899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.694899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.100836 (E_RNA) where: Base-Base interactions energy: -257.899 where: short stacking energy: -115.868 Base-Backbone interact. energy: 0.196 local terms energy: -124.397932 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -374.255205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.255205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.385093 (E_RNA) where: Base-Base interactions energy: -258.820 where: short stacking energy: -116.375 Base-Backbone interact. energy: -0.011 local terms energy: -115.553956 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -35.095 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: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -363.910762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.910762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.143034 (E_RNA) where: Base-Base interactions energy: -245.164 where: short stacking energy: -105.647 Base-Backbone interact. energy: -0.063 local terms energy: -118.915987 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -31.125 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -357.181018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.181018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.533583 (E_RNA) where: Base-Base interactions energy: -231.825 where: short stacking energy: -107.848 Base-Backbone interact. energy: -0.014 local terms energy: -125.694584 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -33.222 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -338.559940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.559940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.619710 (E_RNA) where: Base-Base interactions energy: -232.246 where: short stacking energy: -105.145 Base-Backbone interact. energy: -0.030 local terms energy: -106.343281 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -28.466 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: 119 Temperature: 1.250000 Total energy: -345.458325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.458325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.535122 (E_RNA) where: Base-Base interactions energy: -240.464 where: short stacking energy: -101.126 Base-Backbone interact. energy: -0.201 local terms energy: -104.870261 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -27.935 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -319.618181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.618181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.325776 (E_RNA) where: Base-Base interactions energy: -230.102 where: short stacking energy: -100.024 Base-Backbone interact. energy: -0.036 local terms energy: -90.187795 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -26.940 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -306.544319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.544319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.628668 (E_RNA) where: Base-Base interactions energy: -215.771 where: short stacking energy: -90.153 Base-Backbone interact. energy: -0.006 local terms energy: -90.852487 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -14.398 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -28.086 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -388.925914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.925914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.058980 (E_RNA) where: Base-Base interactions energy: -270.736 where: short stacking energy: -119.876 Base-Backbone interact. energy: -0.978 local terms energy: -117.345118 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -37.594 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: 120 Temperature: 0.950000 Total energy: -384.631442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.631442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.662935 (E_RNA) where: Base-Base interactions energy: -262.001 where: short stacking energy: -115.087 Base-Backbone interact. energy: -0.071 local terms energy: -122.590862 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -34.702 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -376.159055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.159055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.270508 (E_RNA) where: Base-Base interactions energy: -255.310 where: short stacking energy: -109.325 Base-Backbone interact. energy: -0.007 local terms energy: -120.953414 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -34.499 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -363.890533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.890533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.971327 (E_RNA) where: Base-Base interactions energy: -251.273 where: short stacking energy: -111.130 Base-Backbone interact. energy: -0.039 local terms energy: -112.659798 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -31.587 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: 120 Temperature: 1.100000 Total energy: -366.445846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.445846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.110165 (E_RNA) where: Base-Base interactions energy: -250.245 where: short stacking energy: -111.765 Base-Backbone interact. energy: -0.169 local terms energy: -116.696198 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -33.513 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -354.376603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.376603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.640117 (E_RNA) where: Base-Base interactions energy: -248.222 where: short stacking energy: -111.292 Base-Backbone interact. energy: -0.309 local terms energy: -106.109647 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -31.388 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -350.571083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.571083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.768994 (E_RNA) where: Base-Base interactions energy: -236.922 where: short stacking energy: -101.181 Base-Backbone interact. energy: -0.120 local terms energy: -113.727849 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -30.307 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -345.089463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.089463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.483050 (E_RNA) where: Base-Base interactions energy: -237.554 where: short stacking energy: -106.711 Base-Backbone interact. energy: -0.133 local terms energy: -107.796401 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -28.769 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -333.884237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.884237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.607517 (E_RNA) where: Base-Base interactions energy: -222.938 where: short stacking energy: -97.617 Base-Backbone interact. energy: -0.116 local terms energy: -111.553484 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -31.064 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -334.295840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.295840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.359089 (E_RNA) where: Base-Base interactions energy: -228.732 where: short stacking energy: -100.406 Base-Backbone interact. energy: -0.044 local terms energy: -105.583145 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -30.270 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -391.134130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.134130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.194476 (E_RNA) where: Base-Base interactions energy: -264.432 where: short stacking energy: -119.962 Base-Backbone interact. energy: -0.014 local terms energy: -126.748726 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -34.870 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -384.507123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.507123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.605607 (E_RNA) where: Base-Base interactions energy: -262.639 where: short stacking energy: -123.088 Base-Backbone interact. energy: -0.355 local terms energy: -121.611852 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -37.303 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: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -376.269028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.269028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.528223 (E_RNA) where: Base-Base interactions energy: -255.945 where: short stacking energy: -114.476 Base-Backbone interact. energy: -0.252 local terms energy: -120.331219 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -33.863 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: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -379.192865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.192865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.400798 (E_RNA) where: Base-Base interactions energy: -259.306 where: short stacking energy: -118.314 Base-Backbone interact. energy: 0.247 local terms energy: -120.341058 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -17.422 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -35.877 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: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -358.354125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.354125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.364218 (E_RNA) where: Base-Base interactions energy: -243.042 where: short stacking energy: -107.783 Base-Backbone interact. energy: -0.315 local terms energy: -115.007269 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -34.482 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: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -352.012338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.012338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.237000 (E_RNA) where: Base-Base interactions energy: -244.714 where: short stacking energy: -107.590 Base-Backbone interact. energy: 0.654 local terms energy: -108.176949 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -31.693 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: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -353.722418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.722418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.359225 (E_RNA) where: Base-Base interactions energy: -240.040 where: short stacking energy: -118.207 Base-Backbone interact. energy: -0.111 local terms energy: -114.208302 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -35.371 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -348.155930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.155930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.459247 (E_RNA) where: Base-Base interactions energy: -237.669 where: short stacking energy: -96.514 Base-Backbone interact. energy: -0.288 local terms energy: -110.501653 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -30.054 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -331.252984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.252984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.761869 (E_RNA) where: Base-Base interactions energy: -228.413 where: short stacking energy: -94.754 Base-Backbone interact. energy: 1.602 local terms energy: -104.951020 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -31.122 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -334.904654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.904654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.215953 (E_RNA) where: Base-Base interactions energy: -232.171 where: short stacking energy: -100.411 Base-Backbone interact. energy: -1.446 local terms energy: -101.598868 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -35.044 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -389.237470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.237470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.279041 (E_RNA) where: Base-Base interactions energy: -261.753 where: short stacking energy: -123.041 Base-Backbone interact. energy: -0.008 local terms energy: -127.517300 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -380.482287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.482287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.514825 (E_RNA) where: Base-Base interactions energy: -258.773 where: short stacking energy: -111.891 Base-Backbone interact. energy: -0.660 local terms energy: -121.081822 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -34.684 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: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -384.618972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.618972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.635866 (E_RNA) where: Base-Base interactions energy: -257.858 where: short stacking energy: -119.036 Base-Backbone interact. energy: -0.140 local terms energy: -126.637492 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -37.872 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: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -376.878690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.878690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.993597 (E_RNA) where: Base-Base interactions energy: -258.873 where: short stacking energy: -114.612 Base-Backbone interact. energy: -0.001 local terms energy: -118.119850 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -36.896 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: 122 Temperature: 1.100000 Total energy: -355.757205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.757205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.113365 (E_RNA) where: Base-Base interactions energy: -240.804 where: short stacking energy: -102.260 Base-Backbone interact. energy: -0.225 local terms energy: -115.084979 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -28.953 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -355.179394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.179394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.185476 (E_RNA) where: Base-Base interactions energy: -235.097 where: short stacking energy: -98.836 Base-Backbone interact. energy: 0.274 local terms energy: -120.361732 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -32.032 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -342.185392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.185392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.367114 (E_RNA) where: Base-Base interactions energy: -233.465 where: short stacking energy: -106.252 Base-Backbone interact. energy: -0.308 local terms energy: -108.594536 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -33.908 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: 122 Temperature: 1.250000 Total energy: -329.913214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.913214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.154612 (E_RNA) where: Base-Base interactions energy: -223.719 where: short stacking energy: -101.484 Base-Backbone interact. energy: -0.129 local terms energy: -106.306780 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -29.189 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -330.999970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.999970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.176280 (E_RNA) where: Base-Base interactions energy: -225.628 where: short stacking energy: -98.650 Base-Backbone interact. energy: 0.562 local terms energy: -106.110246 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -25.634 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: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -312.207743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.207743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.274281 (E_RNA) where: Base-Base interactions energy: -218.316 where: short stacking energy: -97.036 Base-Backbone interact. energy: -0.056 local terms energy: -93.902942 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -6.295 tors. eta vs tors. theta energy: -30.506 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -395.046765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.046765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.109644 (E_RNA) where: Base-Base interactions energy: -261.643 where: short stacking energy: -115.447 Base-Backbone interact. energy: -0.002 local terms energy: -133.464920 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -39.037 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: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -387.240272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.240272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.318757 (E_RNA) where: Base-Base interactions energy: -255.304 where: short stacking energy: -116.408 Base-Backbone interact. energy: -0.002 local terms energy: -132.013095 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -35.176 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: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -370.693358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.693358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.048864 (E_RNA) where: Base-Base interactions energy: -253.628 where: short stacking energy: -119.080 Base-Backbone interact. energy: -0.255 local terms energy: -117.166031 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -33.052 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: 123 Temperature: 1.050000 Total energy: -371.790788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.790788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.000333 (E_RNA) where: Base-Base interactions energy: -253.212 where: short stacking energy: -112.840 Base-Backbone interact. energy: -0.686 local terms energy: -118.102440 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -33.953 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -363.458194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.458194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.724829 (E_RNA) where: Base-Base interactions energy: -251.873 where: short stacking energy: -112.024 Base-Backbone interact. energy: -0.620 local terms energy: -111.231503 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -349.049201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.049201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.444158 (E_RNA) where: Base-Base interactions energy: -237.423 where: short stacking energy: -101.492 Base-Backbone interact. energy: -0.073 local terms energy: -111.948579 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -28.496 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -342.225164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.225164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.338714 (E_RNA) where: Base-Base interactions energy: -245.441 where: short stacking energy: -103.755 Base-Backbone interact. energy: 1.332 local terms energy: -98.229168 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -31.878 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -343.813195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.813195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.996328 (E_RNA) where: Base-Base interactions energy: -235.371 where: short stacking energy: -101.216 Base-Backbone interact. energy: 1.258 local terms energy: -109.883247 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -28.892 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -335.832533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.832533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.937837 (E_RNA) where: Base-Base interactions energy: -232.702 where: short stacking energy: -101.124 Base-Backbone interact. energy: 0.069 local terms energy: -103.305524 where: bonds (distance) C4'-P energy: -11.055 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -34.273 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: 123 Temperature: 1.350000 Total energy: -296.235162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.235162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.559879 (E_RNA) where: Base-Base interactions energy: -205.204 where: short stacking energy: -71.667 Base-Backbone interact. energy: -1.659 local terms energy: -89.696811 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -18.592 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: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -390.516647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.516647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.629623 (E_RNA) where: Base-Base interactions energy: -264.728 where: short stacking energy: -120.407 Base-Backbone interact. energy: -0.293 local terms energy: -125.607971 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -378.757404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.757404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.857696 (E_RNA) where: Base-Base interactions energy: -259.284 where: short stacking energy: -117.338 Base-Backbone interact. energy: -0.395 local terms energy: -119.178843 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -32.734 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: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -377.265720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.265720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.307899 (E_RNA) where: Base-Base interactions energy: -260.984 where: short stacking energy: -121.453 Base-Backbone interact. energy: 0.148 local terms energy: -116.471191 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -35.483 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: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -370.978159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.978159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.090216 (E_RNA) where: Base-Base interactions energy: -252.867 where: short stacking energy: -106.300 Base-Backbone interact. energy: -3.064 local terms energy: -115.159641 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -371.819971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.819971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.018201 (E_RNA) where: Base-Base interactions energy: -244.055 where: short stacking energy: -102.667 Base-Backbone interact. energy: -0.019 local terms energy: -127.944702 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -35.484 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: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -353.486350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.486350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.510924 (E_RNA) where: Base-Base interactions energy: -246.210 where: short stacking energy: -107.166 Base-Backbone interact. energy: -0.206 local terms energy: -107.094845 where: bonds (distance) C4'-P energy: -9.876 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -33.083 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -332.566365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.566365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.117565 (E_RNA) where: Base-Base interactions energy: -224.167 where: short stacking energy: -94.010 Base-Backbone interact. energy: -0.394 local terms energy: -108.555685 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -30.048 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -333.563329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.563329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.833777 (E_RNA) where: Base-Base interactions energy: -226.490 where: short stacking energy: -99.523 Base-Backbone interact. energy: -0.144 local terms energy: -107.199835 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -28.138 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -310.671203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.671203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.006465 (E_RNA) where: Base-Base interactions energy: -203.209 where: short stacking energy: -88.517 Base-Backbone interact. energy: -0.118 local terms energy: -107.680128 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -22.446 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -326.059750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.059750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.376493 (E_RNA) where: Base-Base interactions energy: -215.580 where: short stacking energy: -99.071 Base-Backbone interact. energy: -0.988 local terms energy: -109.809010 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -25.001 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: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -401.376750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.376750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.455395 (E_RNA) where: Base-Base interactions energy: -272.631 where: short stacking energy: -120.562 Base-Backbone interact. energy: -0.173 local terms energy: -128.651331 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -378.789144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.789144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.950945 (E_RNA) where: Base-Base interactions energy: -253.528 where: short stacking energy: -110.514 Base-Backbone interact. energy: -0.511 local terms energy: -124.911789 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -34.625 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -376.253901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.253901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.291269 (E_RNA) where: Base-Base interactions energy: -262.728 where: short stacking energy: -110.330 Base-Backbone interact. energy: -0.752 local terms energy: -112.811308 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -31.990 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -372.247254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.247254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.617313 (E_RNA) where: Base-Base interactions energy: -258.222 where: short stacking energy: -113.975 Base-Backbone interact. energy: -0.002 local terms energy: -114.393073 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -36.596 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: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -369.321810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.321810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.568172 (E_RNA) where: Base-Base interactions energy: -252.363 where: short stacking energy: -111.431 Base-Backbone interact. energy: 2.427 local terms energy: -119.631526 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -340.492417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.492417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.656722 (E_RNA) where: Base-Base interactions energy: -229.321 where: short stacking energy: -99.067 Base-Backbone interact. energy: -0.188 local terms energy: -111.147616 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -33.381 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: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -336.504635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.504635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.513974 (E_RNA) where: Base-Base interactions energy: -232.153 where: short stacking energy: -100.780 Base-Backbone interact. energy: -0.146 local terms energy: -104.215130 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -30.600 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -338.139187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.139187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.627950 (E_RNA) where: Base-Base interactions energy: -228.778 where: short stacking energy: -100.571 Base-Backbone interact. energy: -0.008 local terms energy: -109.842056 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -28.637 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: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -326.482064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.482064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.730202 (E_RNA) where: Base-Base interactions energy: -221.770 where: short stacking energy: -96.737 Base-Backbone interact. energy: -0.296 local terms energy: -104.665052 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -29.956 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: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -327.703107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.703107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.069730 (E_RNA) where: Base-Base interactions energy: -229.130 where: short stacking energy: -95.916 Base-Backbone interact. energy: -0.015 local terms energy: -98.924840 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -28.090 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -388.308790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.308790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.353620 (E_RNA) where: Base-Base interactions energy: -266.680 where: short stacking energy: -118.783 Base-Backbone interact. energy: -0.865 local terms energy: -120.808535 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -34.817 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: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -389.482053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.482053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.494451 (E_RNA) where: Base-Base interactions energy: -269.658 where: short stacking energy: -122.070 Base-Backbone interact. energy: -0.569 local terms energy: -119.268311 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -377.195966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.195966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.267037 (E_RNA) where: Base-Base interactions energy: -257.621 where: short stacking energy: -121.583 Base-Backbone interact. energy: -0.005 local terms energy: -119.641380 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -369.031036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.031036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.335171 (E_RNA) where: Base-Base interactions energy: -249.338 where: short stacking energy: -113.431 Base-Backbone interact. energy: -0.218 local terms energy: -119.779111 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -34.904 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -354.332484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.332484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.747199 (E_RNA) where: Base-Base interactions energy: -232.149 where: short stacking energy: -104.833 Base-Backbone interact. energy: -0.917 local terms energy: -121.681106 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -28.394 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: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -358.264032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.264032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.612565 (E_RNA) where: Base-Base interactions energy: -251.383 where: short stacking energy: -108.139 Base-Backbone interact. energy: -0.446 local terms energy: -106.782915 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -29.347 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -341.435605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.435605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.642478 (E_RNA) where: Base-Base interactions energy: -237.123 where: short stacking energy: -99.935 Base-Backbone interact. energy: -0.280 local terms energy: -104.240093 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -28.417 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -332.455745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.455745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.830063 (E_RNA) where: Base-Base interactions energy: -224.108 where: short stacking energy: -97.351 Base-Backbone interact. energy: -0.052 local terms energy: -108.670290 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -33.601 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -330.744572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.744572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.581160 (E_RNA) where: Base-Base interactions energy: -224.981 where: short stacking energy: -103.064 Base-Backbone interact. energy: -0.167 local terms energy: -106.433187 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -31.688 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -323.296362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.296362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.729443 (E_RNA) where: Base-Base interactions energy: -215.871 where: short stacking energy: -94.629 Base-Backbone interact. energy: -0.873 local terms energy: -106.985263 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -27.674 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: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -385.516890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.516890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.692397 (E_RNA) where: Base-Base interactions energy: -264.363 where: short stacking energy: -119.419 Base-Backbone interact. energy: -1.036 local terms energy: -120.293523 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -35.315 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: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -381.380587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.380587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.479061 (E_RNA) where: Base-Base interactions energy: -257.346 where: short stacking energy: -109.636 Base-Backbone interact. energy: -0.148 local terms energy: -123.985425 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -375.019866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.019866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.395356 (E_RNA) where: Base-Base interactions energy: -260.895 where: short stacking energy: -105.254 Base-Backbone interact. energy: -0.391 local terms energy: -114.109240 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -32.883 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: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -370.208337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.208337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.561364 (E_RNA) where: Base-Base interactions energy: -253.746 where: short stacking energy: -110.601 Base-Backbone interact. energy: -0.027 local terms energy: -116.788524 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -34.994 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -369.214835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.214835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.512342 (E_RNA) where: Base-Base interactions energy: -252.601 where: short stacking energy: -106.381 Base-Backbone interact. energy: -0.064 local terms energy: -116.847897 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -35.950 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: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -353.812025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.812025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.885923 (E_RNA) where: Base-Base interactions energy: -245.961 where: short stacking energy: -110.797 Base-Backbone interact. energy: -0.226 local terms energy: -107.698540 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -29.464 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -356.366040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.366040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.445493 (E_RNA) where: Base-Base interactions energy: -246.608 where: short stacking energy: -102.071 Base-Backbone interact. energy: -0.114 local terms energy: -109.723444 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -30.616 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -326.450699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.450699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.569109 (E_RNA) where: Base-Base interactions energy: -225.322 where: short stacking energy: -96.553 Base-Backbone interact. energy: -0.103 local terms energy: -101.144574 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -13.960 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -331.917216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.917216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.142091 (E_RNA) where: Base-Base interactions energy: -227.513 where: short stacking energy: -104.904 Base-Backbone interact. energy: -0.050 local terms energy: -104.579025 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -30.751 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -326.372567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.372567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.416392 (E_RNA) where: Base-Base interactions energy: -220.182 where: short stacking energy: -88.861 Base-Backbone interact. energy: -0.123 local terms energy: -106.111393 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -388.230135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.230135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.424801 (E_RNA) where: Base-Base interactions energy: -268.086 where: short stacking energy: -125.844 Base-Backbone interact. energy: -0.022 local terms energy: -120.317055 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -388.379028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.379028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.429320 (E_RNA) where: Base-Base interactions energy: -269.969 where: short stacking energy: -119.621 Base-Backbone interact. energy: -0.061 local terms energy: -118.399795 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -378.031339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.031339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.047122 (E_RNA) where: Base-Base interactions energy: -257.672 where: short stacking energy: -116.568 Base-Backbone interact. energy: -0.282 local terms energy: -120.093039 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -34.976 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: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -368.148604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.148604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.479144 (E_RNA) where: Base-Base interactions energy: -246.662 where: short stacking energy: -108.920 Base-Backbone interact. energy: -0.169 local terms energy: -121.648741 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -35.942 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: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -371.896661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.896661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.126309 (E_RNA) where: Base-Base interactions energy: -250.610 where: short stacking energy: -107.284 Base-Backbone interact. energy: -0.000 local terms energy: -121.515639 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -33.442 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -354.606908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.606908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.909841 (E_RNA) where: Base-Base interactions energy: -244.356 where: short stacking energy: -109.866 Base-Backbone interact. energy: 0.259 local terms energy: -110.813035 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -32.633 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: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -334.791075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.791075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.711528 (E_RNA) where: Base-Base interactions energy: -223.012 where: short stacking energy: -99.613 Base-Backbone interact. energy: -0.006 local terms energy: -112.693585 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -33.759 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -345.106910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.106910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.267644 (E_RNA) where: Base-Base interactions energy: -230.364 where: short stacking energy: -97.777 Base-Backbone interact. energy: -0.809 local terms energy: -114.094555 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -32.940 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -336.076176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.076176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.118093 (E_RNA) where: Base-Base interactions energy: -226.872 where: short stacking energy: -93.918 Base-Backbone interact. energy: -0.117 local terms energy: -109.128946 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -26.545 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -315.531828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.531828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.948449 (E_RNA) where: Base-Base interactions energy: -214.082 where: short stacking energy: -92.223 Base-Backbone interact. energy: -0.028 local terms energy: -101.838105 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -31.533 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -395.235259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.235259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.412605 (E_RNA) where: Base-Base interactions energy: -270.656 where: short stacking energy: -127.202 Base-Backbone interact. energy: -0.259 local terms energy: -124.497837 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -385.995529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.995529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.014026 (E_RNA) where: Base-Base interactions energy: -253.511 where: short stacking energy: -105.835 Base-Backbone interact. energy: -0.035 local terms energy: -132.468089 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -384.502765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.502765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.602371 (E_RNA) where: Base-Base interactions energy: -255.967 where: short stacking energy: -115.310 Base-Backbone interact. energy: -0.789 local terms energy: -127.846089 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -36.943 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: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -370.454901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.454901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.520011 (E_RNA) where: Base-Base interactions energy: -255.866 where: short stacking energy: -111.013 Base-Backbone interact. energy: -0.001 local terms energy: -114.652183 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -32.620 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: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -359.748673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.748673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.773652 (E_RNA) where: Base-Base interactions energy: -243.384 where: short stacking energy: -112.813 Base-Backbone interact. energy: -0.003 local terms energy: -116.387078 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -30.629 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -358.098921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.098921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.545301 (E_RNA) where: Base-Base interactions energy: -235.026 where: short stacking energy: -103.433 Base-Backbone interact. energy: -0.299 local terms energy: -123.220312 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -346.214342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.214342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.710304 (E_RNA) where: Base-Base interactions energy: -233.049 where: short stacking energy: -101.598 Base-Backbone interact. energy: -0.108 local terms energy: -113.553088 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -33.668 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -330.252650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.252650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.372418 (E_RNA) where: Base-Base interactions energy: -233.972 where: short stacking energy: -97.913 Base-Backbone interact. energy: -0.047 local terms energy: -96.353882 where: bonds (distance) C4'-P energy: -11.747 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -31.088 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: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -320.744535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.744535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.474952 (E_RNA) where: Base-Base interactions energy: -216.462 where: short stacking energy: -97.438 Base-Backbone interact. energy: -0.017 local terms energy: -104.995894 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -29.056 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: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -312.828826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.828826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.955672 (E_RNA) where: Base-Base interactions energy: -208.452 where: short stacking energy: -91.231 Base-Backbone interact. energy: -0.002 local terms energy: -104.501535 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -31.561 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: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -391.244123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.244123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.603420 (E_RNA) where: Base-Base interactions energy: -265.815 where: short stacking energy: -119.773 Base-Backbone interact. energy: -0.213 local terms energy: -125.575160 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -386.972119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.972119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.998092 (E_RNA) where: Base-Base interactions energy: -264.143 where: short stacking energy: -119.621 Base-Backbone interact. energy: -0.149 local terms energy: -122.705706 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -371.999386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.999386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.086710 (E_RNA) where: Base-Base interactions energy: -259.078 where: short stacking energy: -106.216 Base-Backbone interact. energy: -0.150 local terms energy: -112.858833 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -32.141 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: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -366.669797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.669797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.819668 (E_RNA) where: Base-Base interactions energy: -243.494 where: short stacking energy: -117.565 Base-Backbone interact. energy: -0.545 local terms energy: -122.780927 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -34.163 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: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -354.163225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.163225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.539873 (E_RNA) where: Base-Base interactions energy: -240.746 where: short stacking energy: -102.027 Base-Backbone interact. energy: -0.175 local terms energy: -113.618045 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -32.422 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: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -355.086352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.086352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.951815 (E_RNA) where: Base-Base interactions energy: -240.643 where: short stacking energy: -109.455 Base-Backbone interact. energy: -0.783 local terms energy: -114.526237 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -34.068 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -352.835776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.835776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.293350 (E_RNA) where: Base-Base interactions energy: -246.299 where: short stacking energy: -110.867 Base-Backbone interact. energy: 1.250 local terms energy: -108.243782 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -31.431 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: 130 Temperature: 1.250000 Total energy: -335.389250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.389250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.683714 (E_RNA) where: Base-Base interactions energy: -226.930 where: short stacking energy: -99.203 Base-Backbone interact. energy: -1.662 local terms energy: -107.091776 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -331.097685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.097685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.608873 (E_RNA) where: Base-Base interactions energy: -236.325 where: short stacking energy: -100.984 Base-Backbone interact. energy: -0.089 local terms energy: -95.194710 where: bonds (distance) C4'-P energy: -9.915 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -28.771 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: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -320.168557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.168557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.630946 (E_RNA) where: Base-Base interactions energy: -214.226 where: short stacking energy: -88.263 Base-Backbone interact. energy: -0.867 local terms energy: -105.537634 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -389.151230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.151230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.288031 (E_RNA) where: Base-Base interactions energy: -265.430 where: short stacking energy: -116.747 Base-Backbone interact. energy: -1.353 local terms energy: -122.504981 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -35.927 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -386.648163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.648163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.796762 (E_RNA) where: Base-Base interactions energy: -261.836 where: short stacking energy: -120.483 Base-Backbone interact. energy: -0.005 local terms energy: -124.956211 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -39.895 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: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -379.552139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.552139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.621044 (E_RNA) where: Base-Base interactions energy: -264.120 where: short stacking energy: -116.774 Base-Backbone interact. energy: -0.177 local terms energy: -115.323729 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -31.575 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: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -360.199629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.199629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.264838 (E_RNA) where: Base-Base interactions energy: -250.455 where: short stacking energy: -109.103 Base-Backbone interact. energy: -0.053 local terms energy: -109.756410 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -30.190 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: 131 Temperature: 1.100000 Total energy: -361.302542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.302542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.891896 (E_RNA) where: Base-Base interactions energy: -236.018 where: short stacking energy: -107.198 Base-Backbone interact. energy: -0.005 local terms energy: -125.868417 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -38.370 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: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -359.100911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.100911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.081435 (E_RNA) where: Base-Base interactions energy: -239.742 where: short stacking energy: -109.814 Base-Backbone interact. energy: -0.609 local terms energy: -119.730605 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -33.674 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -348.825488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.825488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.932352 (E_RNA) where: Base-Base interactions energy: -233.510 where: short stacking energy: -106.013 Base-Backbone interact. energy: 1.358 local terms energy: -116.779766 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -330.289158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.289158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.655093 (E_RNA) where: Base-Base interactions energy: -226.633 where: short stacking energy: -92.648 Base-Backbone interact. energy: -0.627 local terms energy: -103.394723 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -24.745 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: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -332.230326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.230326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.484559 (E_RNA) where: Base-Base interactions energy: -219.901 where: short stacking energy: -98.807 Base-Backbone interact. energy: -0.563 local terms energy: -112.020289 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -30.135 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: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -323.463946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.463946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.203711 (E_RNA) where: Base-Base interactions energy: -216.749 where: short stacking energy: -98.285 Base-Backbone interact. energy: -0.104 local terms energy: -107.350432 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -32.986 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: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -401.559322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.559322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.962732 (E_RNA) where: Base-Base interactions energy: -271.735 where: short stacking energy: -126.683 Base-Backbone interact. energy: -0.003 local terms energy: -130.224282 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -386.675162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.675162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.810017 (E_RNA) where: Base-Base interactions energy: -263.121 where: short stacking energy: -116.036 Base-Backbone interact. energy: -0.035 local terms energy: -123.653857 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -376.657201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.657201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.988392 (E_RNA) where: Base-Base interactions energy: -259.563 where: short stacking energy: -113.866 Base-Backbone interact. energy: -0.085 local terms energy: -117.340175 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -33.817 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -347.066043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.066043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.339929 (E_RNA) where: Base-Base interactions energy: -243.888 where: short stacking energy: -92.829 Base-Backbone interact. energy: 0.181 local terms energy: -103.632802 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -24.945 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: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -362.664348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.664348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.792902 (E_RNA) where: Base-Base interactions energy: -246.646 where: short stacking energy: -105.120 Base-Backbone interact. energy: 0.519 local terms energy: -116.665920 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -32.843 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: 132 Temperature: 1.150000 Total energy: -363.655708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.655708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.756792 (E_RNA) where: Base-Base interactions energy: -240.844 where: short stacking energy: -107.466 Base-Backbone interact. energy: -0.004 local terms energy: -122.908106 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -33.607 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -357.382720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.382720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.424325 (E_RNA) where: Base-Base interactions energy: -245.145 where: short stacking energy: -109.601 Base-Backbone interact. energy: 0.245 local terms energy: -112.524464 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -33.426 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -330.624236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.624236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.803959 (E_RNA) where: Base-Base interactions energy: -221.710 where: short stacking energy: -101.531 Base-Backbone interact. energy: -0.158 local terms energy: -108.936343 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -30.927 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -327.934585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.934585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.330465 (E_RNA) where: Base-Base interactions energy: -229.165 where: short stacking energy: -98.511 Base-Backbone interact. energy: -0.256 local terms energy: -98.909440 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -23.335 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: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -328.424974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.424974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.620535 (E_RNA) where: Base-Base interactions energy: -225.905 where: short stacking energy: -89.575 Base-Backbone interact. energy: -0.064 local terms energy: -102.651563 where: bonds (distance) C4'-P energy: -9.701 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -31.177 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: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -401.492969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.492969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.572797 (E_RNA) where: Base-Base interactions energy: -270.862 where: short stacking energy: -125.974 Base-Backbone interact. energy: -0.007 local terms energy: -130.704257 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -39.242 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: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -373.733353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.733353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.092556 (E_RNA) where: Base-Base interactions energy: -259.579 where: short stacking energy: -114.226 Base-Backbone interact. energy: -1.080 local terms energy: -113.433249 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -34.885 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -383.012408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.012408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.196279 (E_RNA) where: Base-Base interactions energy: -263.610 where: short stacking energy: -120.578 Base-Backbone interact. energy: -0.014 local terms energy: -119.571796 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -37.190 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: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -381.840814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.840814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.840814 (E_RNA) where: Base-Base interactions energy: -262.253 where: short stacking energy: -117.583 Base-Backbone interact. energy: 0.749 local terms energy: -120.336870 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -355.221466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.221466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.474923 (E_RNA) where: Base-Base interactions energy: -249.833 where: short stacking energy: -113.703 Base-Backbone interact. energy: -0.026 local terms energy: -105.615474 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -28.445 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: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -358.557156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.557156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.800244 (E_RNA) where: Base-Base interactions energy: -244.151 where: short stacking energy: -106.817 Base-Backbone interact. energy: -0.608 local terms energy: -114.040966 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -32.738 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: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -346.316518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.316518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.391608 (E_RNA) where: Base-Base interactions energy: -236.780 where: short stacking energy: -101.862 Base-Backbone interact. energy: -1.316 local terms energy: -108.294739 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -31.891 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -334.097125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.097125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.510360 (E_RNA) where: Base-Base interactions energy: -229.510 where: short stacking energy: -103.218 Base-Backbone interact. energy: -0.998 local terms energy: -104.002800 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -31.859 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: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -339.258359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.258359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.293751 (E_RNA) where: Base-Base interactions energy: -236.951 where: short stacking energy: -100.746 Base-Backbone interact. energy: -1.213 local terms energy: -101.129886 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -30.216 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: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -327.255142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.255142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.416260 (E_RNA) where: Base-Base interactions energy: -221.707 where: short stacking energy: -97.370 Base-Backbone interact. energy: -0.154 local terms energy: -105.555278 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -29.900 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -379.394260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.394260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.712180 (E_RNA) where: Base-Base interactions energy: -258.778 where: short stacking energy: -109.659 Base-Backbone interact. energy: -0.415 local terms energy: -120.519625 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -31.098 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -389.424005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.424005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.690416 (E_RNA) where: Base-Base interactions energy: -258.416 where: short stacking energy: -114.196 Base-Backbone interact. energy: -0.597 local terms energy: -130.676981 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -36.464 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: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -378.157103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.157103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.242526 (E_RNA) where: Base-Base interactions energy: -256.732 where: short stacking energy: -117.611 Base-Backbone interact. energy: -0.233 local terms energy: -121.277541 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -33.509 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: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -369.755078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.755078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.980938 (E_RNA) where: Base-Base interactions energy: -255.552 where: short stacking energy: -107.471 Base-Backbone interact. energy: -0.080 local terms energy: -114.349094 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -29.447 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -360.492046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.492046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.586213 (E_RNA) where: Base-Base interactions energy: -245.625 where: short stacking energy: -100.305 Base-Backbone interact. energy: -0.937 local terms energy: -114.024035 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -30.638 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: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -353.244958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.244958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.347463 (E_RNA) where: Base-Base interactions energy: -234.855 where: short stacking energy: -107.915 Base-Backbone interact. energy: -0.019 local terms energy: -118.473340 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -30.779 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: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -345.059639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.059639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.275727 (E_RNA) where: Base-Base interactions energy: -252.970 where: short stacking energy: -107.433 Base-Backbone interact. energy: -0.016 local terms energy: -92.289547 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -9.189 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -31.378 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -343.205213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.205213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.332400 (E_RNA) where: Base-Base interactions energy: -232.041 where: short stacking energy: -99.331 Base-Backbone interact. energy: -0.199 local terms energy: -111.092034 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -29.981 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -341.021409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.021409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.231733 (E_RNA) where: Base-Base interactions energy: -241.907 where: short stacking energy: -111.930 Base-Backbone interact. energy: -0.227 local terms energy: -99.098004 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -31.375 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -325.372186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.372186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.246276 (E_RNA) where: Base-Base interactions energy: -223.712 where: short stacking energy: -87.195 Base-Backbone interact. energy: -0.599 local terms energy: -101.934737 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -30.914 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -389.986946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.986946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.205775 (E_RNA) where: Base-Base interactions energy: -262.556 where: short stacking energy: -121.568 Base-Backbone interact. energy: -0.525 local terms energy: -127.125296 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -380.193916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.193916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.609472 (E_RNA) where: Base-Base interactions energy: -265.740 where: short stacking energy: -116.842 Base-Backbone interact. energy: -0.000 local terms energy: -114.869363 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -368.746948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.746948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.855239 (E_RNA) where: Base-Base interactions energy: -248.380 where: short stacking energy: -108.323 Base-Backbone interact. energy: -0.364 local terms energy: -120.111562 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -32.603 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -363.531968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.531968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.974208 (E_RNA) where: Base-Base interactions energy: -247.480 where: short stacking energy: -113.623 Base-Backbone interact. energy: -0.243 local terms energy: -116.250841 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -28.607 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: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -359.665310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.665310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.904408 (E_RNA) where: Base-Base interactions energy: -249.198 where: short stacking energy: -112.028 Base-Backbone interact. energy: -0.256 local terms energy: -110.450286 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -31.199 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: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -359.624127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.624127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.729690 (E_RNA) where: Base-Base interactions energy: -249.297 where: short stacking energy: -114.772 Base-Backbone interact. energy: -0.022 local terms energy: -110.411510 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -31.206 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: 135 Temperature: 1.200000 Total energy: -349.517094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.517094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.151015 (E_RNA) where: Base-Base interactions energy: -229.911 where: short stacking energy: -98.262 Base-Backbone interact. energy: -0.668 local terms energy: -119.571981 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -35.226 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: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -336.188038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.188038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.540871 (E_RNA) where: Base-Base interactions energy: -225.606 where: short stacking energy: -100.207 Base-Backbone interact. energy: -1.042 local terms energy: -109.892258 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -31.866 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: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -280.949941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.949941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.891026 (E_RNA) where: Base-Base interactions energy: -189.712 where: short stacking energy: -79.283 Base-Backbone interact. energy: -0.359 local terms energy: -95.820500 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -22.957 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -325.798307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.798307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.170489 (E_RNA) where: Base-Base interactions energy: -220.762 where: short stacking energy: -96.789 Base-Backbone interact. energy: -0.008 local terms energy: -105.400393 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -30.039 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: 136 Temperature: 0.900000 Total energy: -402.599096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.599096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.703098 (E_RNA) where: Base-Base interactions energy: -270.831 where: short stacking energy: -123.876 Base-Backbone interact. energy: -0.241 local terms energy: -131.630904 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -36.166 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: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -376.414496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.414496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.644901 (E_RNA) where: Base-Base interactions energy: -249.866 where: short stacking energy: -117.393 Base-Backbone interact. energy: -0.017 local terms energy: -126.761138 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -40.252 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: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -382.055643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.055643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.439537 (E_RNA) where: Base-Base interactions energy: -258.535 where: short stacking energy: -113.090 Base-Backbone interact. energy: -0.206 local terms energy: -123.698550 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -34.578 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -372.739149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.739149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.811095 (E_RNA) where: Base-Base interactions energy: -257.746 where: short stacking energy: -112.431 Base-Backbone interact. energy: -0.300 local terms energy: -114.764807 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -34.912 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -352.364687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.364687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.565021 (E_RNA) where: Base-Base interactions energy: -244.022 where: short stacking energy: -106.948 Base-Backbone interact. energy: -0.044 local terms energy: -108.498534 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -30.644 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: 136 Temperature: 1.150000 Total energy: -355.779275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.779275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.918252 (E_RNA) where: Base-Base interactions energy: -236.030 where: short stacking energy: -95.644 Base-Backbone interact. energy: -0.069 local terms energy: -119.819512 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -31.603 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: 136 Temperature: 1.200000 Total energy: -365.082674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.082674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.099425 (E_RNA) where: Base-Base interactions energy: -251.571 where: short stacking energy: -109.124 Base-Backbone interact. energy: -0.194 local terms energy: -113.334280 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -37.377 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: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -344.122104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.122104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.563479 (E_RNA) where: Base-Base interactions energy: -236.965 where: short stacking energy: -105.267 Base-Backbone interact. energy: -0.594 local terms energy: -107.003623 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -35.080 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: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -341.646339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.646339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.766848 (E_RNA) where: Base-Base interactions energy: -235.507 where: short stacking energy: -102.716 Base-Backbone interact. energy: -0.002 local terms energy: -106.257823 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -29.169 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -340.480360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.480360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.657590 (E_RNA) where: Base-Base interactions energy: -235.203 where: short stacking energy: -100.505 Base-Backbone interact. energy: -0.181 local terms energy: -105.273987 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -31.640 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -390.924072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.924072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.105692 (E_RNA) where: Base-Base interactions energy: -275.086 where: short stacking energy: -121.264 Base-Backbone interact. energy: -0.062 local terms energy: -115.958179 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -379.910422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.910422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.035038 (E_RNA) where: Base-Base interactions energy: -258.389 where: short stacking energy: -107.667 Base-Backbone interact. energy: 0.079 local terms energy: -121.725090 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -35.073 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: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -377.812212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.812212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.873520 (E_RNA) where: Base-Base interactions energy: -261.123 where: short stacking energy: -113.264 Base-Backbone interact. energy: -0.001 local terms energy: -116.749527 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -364.227382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.227382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.696433 (E_RNA) where: Base-Base interactions energy: -243.492 where: short stacking energy: -110.028 Base-Backbone interact. energy: -0.001 local terms energy: -121.203633 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -36.732 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: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -359.941278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.941278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.070682 (E_RNA) where: Base-Base interactions energy: -247.262 where: short stacking energy: -110.107 Base-Backbone interact. energy: -0.001 local terms energy: -112.807971 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -32.663 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: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -356.650432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.650432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.675440 (E_RNA) where: Base-Base interactions energy: -242.682 where: short stacking energy: -107.490 Base-Backbone interact. energy: -0.071 local terms energy: -113.922443 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -34.909 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: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -340.799437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.799437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.983224 (E_RNA) where: Base-Base interactions energy: -239.818 where: short stacking energy: -97.232 Base-Backbone interact. energy: 0.389 local terms energy: -101.553899 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -27.727 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: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -327.850269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.850269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.495721 (E_RNA) where: Base-Base interactions energy: -224.250 where: short stacking energy: -93.814 Base-Backbone interact. energy: -0.485 local terms energy: -105.761052 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -26.509 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -334.525421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.525421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.610473 (E_RNA) where: Base-Base interactions energy: -223.054 where: short stacking energy: -92.558 Base-Backbone interact. energy: -0.029 local terms energy: -111.528130 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -29.951 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: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -326.750221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.750221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.982823 (E_RNA) where: Base-Base interactions energy: -217.259 where: short stacking energy: -89.297 Base-Backbone interact. energy: -0.675 local terms energy: -109.048728 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -30.676 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -392.287215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.287215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.930701 (E_RNA) where: Base-Base interactions energy: -275.071 where: short stacking energy: -114.253 Base-Backbone interact. energy: -0.017 local terms energy: -117.842001 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -32.754 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: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -376.338193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.338193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.466929 (E_RNA) where: Base-Base interactions energy: -264.030 where: short stacking energy: -119.970 Base-Backbone interact. energy: -0.002 local terms energy: -112.435024 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -35.249 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: 138 Temperature: 1.000000 Total energy: -377.651829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.651829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.021796 (E_RNA) where: Base-Base interactions energy: -248.210 where: short stacking energy: -114.552 Base-Backbone interact. energy: -0.002 local terms energy: -129.809811 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -35.031 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: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -372.725340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.725340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.992660 (E_RNA) where: Base-Base interactions energy: -246.391 where: short stacking energy: -111.776 Base-Backbone interact. energy: -0.013 local terms energy: -126.588247 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -375.552313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.552313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.696308 (E_RNA) where: Base-Base interactions energy: -260.527 where: short stacking energy: -110.656 Base-Backbone interact. energy: -0.405 local terms energy: -114.764611 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -30.522 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -363.804595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.804595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.976376 (E_RNA) where: Base-Base interactions energy: -249.777 where: short stacking energy: -108.146 Base-Backbone interact. energy: -0.025 local terms energy: -114.173681 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -34.021 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: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -355.440615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.440615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.614521 (E_RNA) where: Base-Base interactions energy: -242.456 where: short stacking energy: -109.832 Base-Backbone interact. energy: -0.040 local terms energy: -113.118832 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -34.331 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: 138 Temperature: 1.250000 Total energy: -310.237794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.237794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.794383 (E_RNA) where: Base-Base interactions energy: -204.204 where: short stacking energy: -84.924 Base-Backbone interact. energy: -0.039 local terms energy: -107.551905 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -28.271 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -334.249787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.249787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.309819 (E_RNA) where: Base-Base interactions energy: -227.242 where: short stacking energy: -94.315 Base-Backbone interact. energy: -1.172 local terms energy: -105.895844 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -11.398 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -28.183 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -329.079360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.079360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.568475 (E_RNA) where: Base-Base interactions energy: -227.636 where: short stacking energy: -103.683 Base-Backbone interact. energy: 0.112 local terms energy: -102.044546 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -32.903 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: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -396.890141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.890141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.060971 (E_RNA) where: Base-Base interactions energy: -276.794 where: short stacking energy: -128.040 Base-Backbone interact. energy: -0.001 local terms energy: -120.265961 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -375.750415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.750415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.874898 (E_RNA) where: Base-Base interactions energy: -251.902 where: short stacking energy: -112.594 Base-Backbone interact. energy: -0.593 local terms energy: -123.379873 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -33.007 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -365.076853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.076853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.186645 (E_RNA) where: Base-Base interactions energy: -245.144 where: short stacking energy: -109.949 Base-Backbone interact. energy: -0.105 local terms energy: -119.937027 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -32.745 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: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -373.519507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.519507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.564625 (E_RNA) where: Base-Base interactions energy: -252.375 where: short stacking energy: -114.286 Base-Backbone interact. energy: -0.182 local terms energy: -121.007858 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -356.423491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.423491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.085870 (E_RNA) where: Base-Base interactions energy: -244.212 where: short stacking energy: -102.487 Base-Backbone interact. energy: -0.752 local terms energy: -112.121893 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -28.282 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -363.813175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.813175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.910056 (E_RNA) where: Base-Base interactions energy: -249.542 where: short stacking energy: -112.163 Base-Backbone interact. energy: 1.207 local terms energy: -115.574530 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -33.879 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -343.888647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.888647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.287276 (E_RNA) where: Base-Base interactions energy: -246.095 where: short stacking energy: -105.466 Base-Backbone interact. energy: -1.225 local terms energy: -96.967043 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -31.927 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: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -332.937938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.937938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.155205 (E_RNA) where: Base-Base interactions energy: -237.289 where: short stacking energy: -101.768 Base-Backbone interact. energy: -0.309 local terms energy: -95.556787 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -26.682 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: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -299.290238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.290238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.588269 (E_RNA) where: Base-Base interactions energy: -213.703 where: short stacking energy: -92.975 Base-Backbone interact. energy: -0.636 local terms energy: -86.250026 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -5.981 tors. eta vs tors. theta energy: -32.344 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: 139 Temperature: 1.350000 Total energy: -329.785396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.785396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.077516 (E_RNA) where: Base-Base interactions energy: -230.724 where: short stacking energy: -98.777 Base-Backbone interact. energy: -0.017 local terms energy: -99.336936 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -27.546 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: 140 Temperature: 0.900000 Total energy: -395.873971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.873971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.036492 (E_RNA) where: Base-Base interactions energy: -274.079 where: short stacking energy: -118.606 Base-Backbone interact. energy: -0.003 local terms energy: -121.954857 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -35.680 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: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -378.014032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.014032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.261865 (E_RNA) where: Base-Base interactions energy: -253.997 where: short stacking energy: -116.681 Base-Backbone interact. energy: -0.040 local terms energy: -124.224993 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -33.550 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -385.999288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.999288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.374724 (E_RNA) where: Base-Base interactions energy: -262.160 where: short stacking energy: -115.109 Base-Backbone interact. energy: -0.312 local terms energy: -123.902806 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -32.469 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -370.640640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.640640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.800603 (E_RNA) where: Base-Base interactions energy: -257.284 where: short stacking energy: -116.623 Base-Backbone interact. energy: -0.005 local terms energy: -113.511485 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -371.556596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.556596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.931153 (E_RNA) where: Base-Base interactions energy: -251.423 where: short stacking energy: -110.425 Base-Backbone interact. energy: -0.285 local terms energy: -120.223395 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -349.144657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.144657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.387413 (E_RNA) where: Base-Base interactions energy: -236.300 where: short stacking energy: -108.276 Base-Backbone interact. energy: -0.177 local terms energy: -112.910603 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -31.625 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: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -333.522025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.522025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.762595 (E_RNA) where: Base-Base interactions energy: -234.251 where: short stacking energy: -90.836 Base-Backbone interact. energy: -0.507 local terms energy: -99.004341 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -30.644 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -355.214544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.214544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.392489 (E_RNA) where: Base-Base interactions energy: -242.625 where: short stacking energy: -96.692 Base-Backbone interact. energy: -0.012 local terms energy: -112.755097 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -36.652 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: 140 Temperature: 1.300000 Total energy: -338.962446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.962446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.399525 (E_RNA) where: Base-Base interactions energy: -232.306 where: short stacking energy: -104.403 Base-Backbone interact. energy: -0.059 local terms energy: -107.034388 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -291.551020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.551020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.037757 (E_RNA) where: Base-Base interactions energy: -203.462 where: short stacking energy: -79.855 Base-Backbone interact. energy: -0.008 local terms energy: -88.567133 where: bonds (distance) C4'-P energy: -13.111 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -23.121 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -396.142857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.142857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.547608 (E_RNA) where: Base-Base interactions energy: -269.540 where: short stacking energy: -124.607 Base-Backbone interact. energy: -0.042 local terms energy: -126.965319 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -387.690462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.690462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.755559 (E_RNA) where: Base-Base interactions energy: -273.944 where: short stacking energy: -117.969 Base-Backbone interact. energy: -0.008 local terms energy: -113.804154 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -35.520 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -376.764504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.764504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.829638 (E_RNA) where: Base-Base interactions energy: -259.493 where: short stacking energy: -112.806 Base-Backbone interact. energy: 0.874 local terms energy: -118.210585 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -36.164 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: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -374.152965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.152965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.315481 (E_RNA) where: Base-Base interactions energy: -255.325 where: short stacking energy: -109.988 Base-Backbone interact. energy: -0.145 local terms energy: -118.844808 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -32.092 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: 141 Temperature: 1.100000 Total energy: -363.793747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.793747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.901917 (E_RNA) where: Base-Base interactions energy: -252.481 where: short stacking energy: -108.379 Base-Backbone interact. energy: -0.731 local terms energy: -110.689549 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -30.879 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: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -349.167756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.167756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.562018 (E_RNA) where: Base-Base interactions energy: -241.457 where: short stacking energy: -109.481 Base-Backbone interact. energy: -0.036 local terms energy: -108.068821 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -33.321 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: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -341.275613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.275613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.480161 (E_RNA) where: Base-Base interactions energy: -232.809 where: short stacking energy: -99.069 Base-Backbone interact. energy: -0.053 local terms energy: -108.617691 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -32.629 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: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -346.678343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.678343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.280093 (E_RNA) where: Base-Base interactions energy: -232.259 where: short stacking energy: -110.755 Base-Backbone interact. energy: -0.041 local terms energy: -114.980382 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -32.072 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: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -331.449656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.449656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.705811 (E_RNA) where: Base-Base interactions energy: -220.540 where: short stacking energy: -97.798 Base-Backbone interact. energy: -0.106 local terms energy: -111.060506 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -28.027 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: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -278.225127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.225127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.867263 (E_RNA) where: Base-Base interactions energy: -195.579 where: short stacking energy: -85.257 Base-Backbone interact. energy: -0.081 local terms energy: -88.207921 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -27.966 Dist. restrs. and SS energy: 5.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -407.053713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.053713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.093823 (E_RNA) where: Base-Base interactions energy: -286.284 where: short stacking energy: -120.149 Base-Backbone interact. energy: -0.240 local terms energy: -120.569987 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -32.366 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: 142 Temperature: 0.950000 Total energy: -377.309030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.309030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.420315 (E_RNA) where: Base-Base interactions energy: -261.647 where: short stacking energy: -121.388 Base-Backbone interact. energy: 1.312 local terms energy: -117.084579 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -34.478 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: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -376.165194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.165194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.371104 (E_RNA) where: Base-Base interactions energy: -259.825 where: short stacking energy: -115.711 Base-Backbone interact. energy: -0.002 local terms energy: -116.544638 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -367.587265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.587265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.928898 (E_RNA) where: Base-Base interactions energy: -251.386 where: short stacking energy: -110.932 Base-Backbone interact. energy: -0.022 local terms energy: -116.521161 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -32.810 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: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -364.747488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.747488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.856326 (E_RNA) where: Base-Base interactions energy: -248.449 where: short stacking energy: -112.193 Base-Backbone interact. energy: -0.021 local terms energy: -116.385970 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -361.748375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.748375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.816846 (E_RNA) where: Base-Base interactions energy: -245.864 where: short stacking energy: -110.890 Base-Backbone interact. energy: -0.007 local terms energy: -115.946331 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -32.223 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: 142 Temperature: 1.200000 Total energy: -347.494550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.494550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.673302 (E_RNA) where: Base-Base interactions energy: -239.431 where: short stacking energy: -104.251 Base-Backbone interact. energy: -0.118 local terms energy: -108.124000 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -31.493 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: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -327.618852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.618852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.776972 (E_RNA) where: Base-Base interactions energy: -228.515 where: short stacking energy: -96.613 Base-Backbone interact. energy: -0.057 local terms energy: -99.204382 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -29.074 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -341.811927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.811927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.957092 (E_RNA) where: Base-Base interactions energy: -231.915 where: short stacking energy: -101.003 Base-Backbone interact. energy: -0.449 local terms energy: -109.592548 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -32.725 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: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -314.066930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.066930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.715809 (E_RNA) where: Base-Base interactions energy: -213.496 where: short stacking energy: -91.312 Base-Backbone interact. energy: -1.490 local terms energy: -99.730206 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -31.753 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -393.532397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.532397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.556633 (E_RNA) where: Base-Base interactions energy: -272.753 where: short stacking energy: -111.395 Base-Backbone interact. energy: 2.639 local terms energy: -123.442280 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -33.677 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: 143 Temperature: 0.950000 Total energy: -388.017076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.017076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.203837 (E_RNA) where: Base-Base interactions energy: -267.088 where: short stacking energy: -122.543 Base-Backbone interact. energy: -0.001 local terms energy: -121.114431 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -39.019 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: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -367.263630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.263630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.308695 (E_RNA) where: Base-Base interactions energy: -254.350 where: short stacking energy: -109.969 Base-Backbone interact. energy: -0.038 local terms energy: -112.920789 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -361.653892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.653892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.853218 (E_RNA) where: Base-Base interactions energy: -243.790 where: short stacking energy: -105.061 Base-Backbone interact. energy: -0.356 local terms energy: -117.707456 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -33.745 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -361.979471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.979471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.257520 (E_RNA) where: Base-Base interactions energy: -249.697 where: short stacking energy: -113.635 Base-Backbone interact. energy: -0.157 local terms energy: -112.403945 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -36.648 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: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -353.431511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.431511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.122072 (E_RNA) where: Base-Base interactions energy: -244.508 where: short stacking energy: -114.219 Base-Backbone interact. energy: 0.315 local terms energy: -109.928336 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -31.921 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: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -361.723399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.723399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.907841 (E_RNA) where: Base-Base interactions energy: -245.892 where: short stacking energy: -97.514 Base-Backbone interact. energy: -0.042 local terms energy: -115.973983 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -33.461 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: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -354.149469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.149469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.445015 (E_RNA) where: Base-Base interactions energy: -240.146 where: short stacking energy: -106.539 Base-Backbone interact. energy: -0.188 local terms energy: -114.111030 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -34.025 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: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -317.691998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.691998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.247303 (E_RNA) where: Base-Base interactions energy: -223.891 where: short stacking energy: -90.267 Base-Backbone interact. energy: -0.351 local terms energy: -94.005563 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -26.815 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: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -316.521445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.521445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.722525 (E_RNA) where: Base-Base interactions energy: -222.641 where: short stacking energy: -89.180 Base-Backbone interact. energy: -0.668 local terms energy: -93.413715 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -28.449 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: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -398.559074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.559074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.856867 (E_RNA) where: Base-Base interactions energy: -273.960 where: short stacking energy: -125.784 Base-Backbone interact. energy: 0.205 local terms energy: -125.102409 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -35.131 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: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -383.989879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.989879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.010127 (E_RNA) where: Base-Base interactions energy: -266.900 where: short stacking energy: -115.436 Base-Backbone interact. energy: -0.427 local terms energy: -116.682570 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -384.807677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.807677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.858624 (E_RNA) where: Base-Base interactions energy: -267.359 where: short stacking energy: -121.825 Base-Backbone interact. energy: -0.028 local terms energy: -117.471660 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -34.887 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: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -371.749575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.749575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.088083 (E_RNA) where: Base-Base interactions energy: -253.592 where: short stacking energy: -109.171 Base-Backbone interact. energy: 0.091 local terms energy: -118.586846 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -33.637 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: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -377.057078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.057078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.183189 (E_RNA) where: Base-Base interactions energy: -254.040 where: short stacking energy: -114.408 Base-Backbone interact. energy: -0.012 local terms energy: -123.131297 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -35.834 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -356.234636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.234636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.615505 (E_RNA) where: Base-Base interactions energy: -242.607 where: short stacking energy: -106.483 Base-Backbone interact. energy: -0.074 local terms energy: -113.934298 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -355.484394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.484394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.529462 (E_RNA) where: Base-Base interactions energy: -240.537 where: short stacking energy: -109.165 Base-Backbone interact. energy: -0.038 local terms energy: -114.954507 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -338.067944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.067944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.130931 (E_RNA) where: Base-Base interactions energy: -230.165 where: short stacking energy: -95.500 Base-Backbone interact. energy: 1.482 local terms energy: -109.448312 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -28.761 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: 144 Temperature: 1.300000 Total energy: -293.565435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.565435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.439179 (E_RNA) where: Base-Base interactions energy: -189.000 where: short stacking energy: -83.737 Base-Backbone interact. energy: -0.554 local terms energy: -105.884294 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -21.325 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -329.520113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.520113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.748689 (E_RNA) where: Base-Base interactions energy: -224.567 where: short stacking energy: -96.833 Base-Backbone interact. energy: -0.019 local terms energy: -105.163353 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -32.528 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: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -397.054595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.054595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.082889 (E_RNA) where: Base-Base interactions energy: -273.267 where: short stacking energy: -122.881 Base-Backbone interact. energy: -0.280 local terms energy: -123.535542 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -379.775745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.775745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.909747 (E_RNA) where: Base-Base interactions energy: -254.184 where: short stacking energy: -112.591 Base-Backbone interact. energy: -0.663 local terms energy: -125.062807 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -37.542 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: 145 Temperature: 1.000000 Total energy: -378.583207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.583207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.760271 (E_RNA) where: Base-Base interactions energy: -257.825 where: short stacking energy: -114.555 Base-Backbone interact. energy: -0.064 local terms energy: -120.871782 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -33.791 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: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -370.845908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.845908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.923676 (E_RNA) where: Base-Base interactions energy: -254.716 where: short stacking energy: -111.537 Base-Backbone interact. energy: -0.003 local terms energy: -116.204676 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -36.326 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -355.826513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.826513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.997638 (E_RNA) where: Base-Base interactions energy: -244.942 where: short stacking energy: -106.002 Base-Backbone interact. energy: -0.041 local terms energy: -111.014117 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -33.429 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -347.174901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.174901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.813836 (E_RNA) where: Base-Base interactions energy: -242.371 where: short stacking energy: -110.813 Base-Backbone interact. energy: -0.016 local terms energy: -105.427012 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -33.213 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: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -353.056239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.056239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.200951 (E_RNA) where: Base-Base interactions energy: -247.156 where: short stacking energy: -111.224 Base-Backbone interact. energy: -0.339 local terms energy: -105.705505 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -32.426 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -346.530307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.530307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.651705 (E_RNA) where: Base-Base interactions energy: -232.612 where: short stacking energy: -102.019 Base-Backbone interact. energy: -0.001 local terms energy: -114.038484 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -31.369 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: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -331.247171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.247171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.464351 (E_RNA) where: Base-Base interactions energy: -230.897 where: short stacking energy: -99.084 Base-Backbone interact. energy: -0.153 local terms energy: -100.414447 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -30.028 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -310.304378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.304378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.435029 (E_RNA) where: Base-Base interactions energy: -213.457 where: short stacking energy: -90.391 Base-Backbone interact. energy: -0.375 local terms energy: -97.602762 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -13.451 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -393.970631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.970631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.031513 (E_RNA) where: Base-Base interactions energy: -267.231 where: short stacking energy: -119.367 Base-Backbone interact. energy: -0.061 local terms energy: -126.739468 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -383.777762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.777762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.266264 (E_RNA) where: Base-Base interactions energy: -258.281 where: short stacking energy: -119.386 Base-Backbone interact. energy: -0.725 local terms energy: -125.260185 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -374.739757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.739757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.800478 (E_RNA) where: Base-Base interactions energy: -252.017 where: short stacking energy: -111.768 Base-Backbone interact. energy: -0.336 local terms energy: -122.447856 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -34.088 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: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -376.999823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.999823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.102725 (E_RNA) where: Base-Base interactions energy: -263.154 where: short stacking energy: -117.198 Base-Backbone interact. energy: -0.788 local terms energy: -113.160050 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -37.268 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: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -366.283394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.283394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.382371 (E_RNA) where: Base-Base interactions energy: -255.800 where: short stacking energy: -114.534 Base-Backbone interact. energy: -0.115 local terms energy: -110.467068 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -29.165 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: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -356.401195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.401195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.745519 (E_RNA) where: Base-Base interactions energy: -239.055 where: short stacking energy: -106.615 Base-Backbone interact. energy: -0.065 local terms energy: -117.624996 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -32.759 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -347.690588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.690588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.225733 (E_RNA) where: Base-Base interactions energy: -234.989 where: short stacking energy: -107.590 Base-Backbone interact. energy: -1.012 local terms energy: -112.224499 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -348.678395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.678395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.750261 (E_RNA) where: Base-Base interactions energy: -240.022 where: short stacking energy: -100.496 Base-Backbone interact. energy: -0.076 local terms energy: -108.651416 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -28.947 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: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -323.821880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.821880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.099346 (E_RNA) where: Base-Base interactions energy: -228.060 where: short stacking energy: -96.251 Base-Backbone interact. energy: 2.285 local terms energy: -98.324744 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -26.850 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: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -328.274434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.274434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.337531 (E_RNA) where: Base-Base interactions energy: -225.236 where: short stacking energy: -94.694 Base-Backbone interact. energy: -0.172 local terms energy: -102.929549 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -30.508 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -395.275858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.275858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.377047 (E_RNA) where: Base-Base interactions energy: -262.035 where: short stacking energy: -116.545 Base-Backbone interact. energy: -0.001 local terms energy: -133.340220 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -39.496 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -387.005184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.005184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.136832 (E_RNA) where: Base-Base interactions energy: -266.952 where: short stacking energy: -119.664 Base-Backbone interact. energy: -0.059 local terms energy: -120.125615 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -377.844318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.844318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.190609 (E_RNA) where: Base-Base interactions energy: -265.276 where: short stacking energy: -119.874 Base-Backbone interact. energy: -0.002 local terms energy: -112.912322 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -369.711645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.711645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.801905 (E_RNA) where: Base-Base interactions energy: -248.646 where: short stacking energy: -113.769 Base-Backbone interact. energy: -0.021 local terms energy: -121.135386 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -30.828 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -362.936734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.936734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.141839 (E_RNA) where: Base-Base interactions energy: -249.770 where: short stacking energy: -105.956 Base-Backbone interact. energy: -0.109 local terms energy: -113.262890 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -31.145 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -343.908927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.908927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.020243 (E_RNA) where: Base-Base interactions energy: -236.636 where: short stacking energy: -108.224 Base-Backbone interact. energy: -0.071 local terms energy: -107.312399 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -345.865363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.865363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.072429 (E_RNA) where: Base-Base interactions energy: -246.870 where: short stacking energy: -113.822 Base-Backbone interact. energy: -0.629 local terms energy: -98.572972 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -7.890 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -35.140 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: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -330.814952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.814952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.053939 (E_RNA) where: Base-Base interactions energy: -226.901 where: short stacking energy: -96.079 Base-Backbone interact. energy: -0.201 local terms energy: -103.951349 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -28.401 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: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -340.895971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.895971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.227422 (E_RNA) where: Base-Base interactions energy: -232.170 where: short stacking energy: -104.101 Base-Backbone interact. energy: -0.385 local terms energy: -108.672430 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -33.049 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -326.143565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.143565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.415730 (E_RNA) where: Base-Base interactions energy: -220.466 where: short stacking energy: -97.369 Base-Backbone interact. energy: -0.880 local terms energy: -105.069998 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -28.130 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: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -401.278068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.278068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.417588 (E_RNA) where: Base-Base interactions energy: -268.409 where: short stacking energy: -114.658 Base-Backbone interact. energy: -0.517 local terms energy: -132.491744 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -36.852 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: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -381.586679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.586679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.789061 (E_RNA) where: Base-Base interactions energy: -254.796 where: short stacking energy: -115.984 Base-Backbone interact. energy: -0.006 local terms energy: -126.987426 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -37.023 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: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -378.822493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.822493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.018755 (E_RNA) where: Base-Base interactions energy: -256.720 where: short stacking energy: -119.097 Base-Backbone interact. energy: -0.593 local terms energy: -121.706081 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -378.938239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.938239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.284655 (E_RNA) where: Base-Base interactions energy: -255.995 where: short stacking energy: -118.340 Base-Backbone interact. energy: -0.001 local terms energy: -123.288715 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -34.542 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: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -361.388517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.388517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.057879 (E_RNA) where: Base-Base interactions energy: -243.675 where: short stacking energy: -107.144 Base-Backbone interact. energy: -0.204 local terms energy: -118.178726 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -33.838 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: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -371.472565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.472565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.532409 (E_RNA) where: Base-Base interactions energy: -261.188 where: short stacking energy: -109.750 Base-Backbone interact. energy: -0.002 local terms energy: -110.342177 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -34.932 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -353.560605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.560605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.785842 (E_RNA) where: Base-Base interactions energy: -244.123 where: short stacking energy: -110.792 Base-Backbone interact. energy: -0.064 local terms energy: -109.598442 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -12.161 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -34.940 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: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -323.065737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.065737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.239340 (E_RNA) where: Base-Base interactions energy: -215.071 where: short stacking energy: -93.820 Base-Backbone interact. energy: -0.619 local terms energy: -107.549514 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -22.341 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: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -338.518077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.518077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.810633 (E_RNA) where: Base-Base interactions energy: -228.935 where: short stacking energy: -102.901 Base-Backbone interact. energy: -0.151 local terms energy: -109.724257 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -326.134581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.134581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.480383 (E_RNA) where: Base-Base interactions energy: -222.839 where: short stacking energy: -111.948 Base-Backbone interact. energy: -0.001 local terms energy: -103.640696 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -394.505982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.505982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.818761 (E_RNA) where: Base-Base interactions energy: -270.189 where: short stacking energy: -123.868 Base-Backbone interact. energy: -0.663 local terms energy: -123.966973 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -391.060862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.060862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.104214 (E_RNA) where: Base-Base interactions energy: -266.531 where: short stacking energy: -119.343 Base-Backbone interact. energy: 0.035 local terms energy: -124.607808 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -33.829 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: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -373.531082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.531082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.882427 (E_RNA) where: Base-Base interactions energy: -258.443 where: short stacking energy: -115.098 Base-Backbone interact. energy: -0.356 local terms energy: -115.083840 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -32.965 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -364.582289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.582289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.714028 (E_RNA) where: Base-Base interactions energy: -253.593 where: short stacking energy: -105.678 Base-Backbone interact. energy: -1.160 local terms energy: -109.960640 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -28.711 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: 149 Temperature: 1.100000 Total energy: -366.850191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.850191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.236341 (E_RNA) where: Base-Base interactions energy: -251.112 where: short stacking energy: -115.064 Base-Backbone interact. energy: -0.002 local terms energy: -116.122722 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -33.179 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -358.052819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.052819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.373504 (E_RNA) where: Base-Base interactions energy: -238.042 where: short stacking energy: -102.120 Base-Backbone interact. energy: 2.247 local terms energy: -122.578319 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -345.709125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.709125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.091095 (E_RNA) where: Base-Base interactions energy: -242.580 where: short stacking energy: -110.855 Base-Backbone interact. energy: -0.066 local terms energy: -103.444740 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -30.780 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -340.579981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.579981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.000866 (E_RNA) where: Base-Base interactions energy: -225.549 where: short stacking energy: -100.918 Base-Backbone interact. energy: -0.295 local terms energy: -115.156486 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -34.373 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: 149 Temperature: 1.300000 Total energy: -331.178434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.178434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.597045 (E_RNA) where: Base-Base interactions energy: -234.424 where: short stacking energy: -98.097 Base-Backbone interact. energy: -0.192 local terms energy: -96.981010 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -12.699 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -29.585 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: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -313.652321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.652321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.547375 (E_RNA) where: Base-Base interactions energy: -222.294 where: short stacking energy: -91.099 Base-Backbone interact. energy: -0.108 local terms energy: -93.145114 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -27.099 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -393.727966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.727966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.781623 (E_RNA) where: Base-Base interactions energy: -257.167 where: short stacking energy: -108.418 Base-Backbone interact. energy: -0.007 local terms energy: -136.607943 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -395.236466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.236466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.261445 (E_RNA) where: Base-Base interactions energy: -276.798 where: short stacking energy: -123.854 Base-Backbone interact. energy: -0.581 local terms energy: -117.881908 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -369.668782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.668782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.855021 (E_RNA) where: Base-Base interactions energy: -244.993 where: short stacking energy: -111.734 Base-Backbone interact. energy: -0.490 local terms energy: -124.372582 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -33.302 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: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -366.932813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.932813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.040790 (E_RNA) where: Base-Base interactions energy: -250.309 where: short stacking energy: -109.835 Base-Backbone interact. energy: -0.203 local terms energy: -116.529130 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -30.902 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -360.133591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.133591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.619508 (E_RNA) where: Base-Base interactions energy: -247.914 where: short stacking energy: -110.320 Base-Backbone interact. energy: -0.599 local terms energy: -112.106778 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -30.187 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: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -352.778542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.778542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.090418 (E_RNA) where: Base-Base interactions energy: -232.358 where: short stacking energy: -100.324 Base-Backbone interact. energy: -0.008 local terms energy: -120.723886 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -33.538 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -354.467030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.467030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.723592 (E_RNA) where: Base-Base interactions energy: -235.100 where: short stacking energy: -104.915 Base-Backbone interact. energy: -0.011 local terms energy: -119.613035 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -34.770 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: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -342.070164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.070164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.365312 (E_RNA) where: Base-Base interactions energy: -236.141 where: short stacking energy: -104.214 Base-Backbone interact. energy: -0.088 local terms energy: -106.136881 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -32.613 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -343.390214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.390214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.758935 (E_RNA) where: Base-Base interactions energy: -236.270 where: short stacking energy: -101.864 Base-Backbone interact. energy: -0.369 local terms energy: -107.119910 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -29.592 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -341.904374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.904374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.347023 (E_RNA) where: Base-Base interactions energy: -231.414 where: short stacking energy: -97.118 Base-Backbone interact. energy: -0.007 local terms energy: -110.926157 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -30.205 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -388.821378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.821378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.358344 (E_RNA) where: Base-Base interactions energy: -262.190 where: short stacking energy: -120.482 Base-Backbone interact. energy: -0.001 local terms energy: -127.167475 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -36.552 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: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -377.667371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.667371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.847914 (E_RNA) where: Base-Base interactions energy: -258.612 where: short stacking energy: -107.650 Base-Backbone interact. energy: -0.305 local terms energy: -118.930497 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -379.164915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.164915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.164915 (E_RNA) where: Base-Base interactions energy: -258.173 where: short stacking energy: -117.080 Base-Backbone interact. energy: -0.004 local terms energy: -120.987207 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -33.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -372.272734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.272734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.405395 (E_RNA) where: Base-Base interactions energy: -256.792 where: short stacking energy: -114.419 Base-Backbone interact. energy: -0.473 local terms energy: -115.141040 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -357.798175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.798175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.047462 (E_RNA) where: Base-Base interactions energy: -245.612 where: short stacking energy: -110.865 Base-Backbone interact. energy: -0.721 local terms energy: -111.714250 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -29.795 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: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -350.783193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.783193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.944807 (E_RNA) where: Base-Base interactions energy: -245.941 where: short stacking energy: -113.819 Base-Backbone interact. energy: -0.007 local terms energy: -104.996827 where: bonds (distance) C4'-P energy: -12.974 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -31.742 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: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -350.412345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.412345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.985673 (E_RNA) where: Base-Base interactions energy: -240.488 where: short stacking energy: -110.465 Base-Backbone interact. energy: -0.661 local terms energy: -109.836588 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -32.412 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -333.404310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.404310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.586912 (E_RNA) where: Base-Base interactions energy: -233.428 where: short stacking energy: -106.868 Base-Backbone interact. energy: -0.524 local terms energy: -99.634783 where: bonds (distance) C4'-P energy: -11.378 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -27.084 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -319.547066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.547066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.635852 (E_RNA) where: Base-Base interactions energy: -222.842 where: short stacking energy: -90.922 Base-Backbone interact. energy: 0.697 local terms energy: -97.490890 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -23.986 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -318.953948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.953948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.363511 (E_RNA) where: Base-Base interactions energy: -215.475 where: short stacking energy: -90.890 Base-Backbone interact. energy: -0.002 local terms energy: -103.886574 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -27.993 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -395.752960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.752960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.173819 (E_RNA) where: Base-Base interactions energy: -270.187 where: short stacking energy: -122.694 Base-Backbone interact. energy: -0.697 local terms energy: -125.290032 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -36.607 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: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -382.056980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.056980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.190404 (E_RNA) where: Base-Base interactions energy: -267.933 where: short stacking energy: -117.498 Base-Backbone interact. energy: -0.243 local terms energy: -114.014244 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -34.985 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: 152 Temperature: 1.000000 Total energy: -383.430725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.430725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.518551 (E_RNA) where: Base-Base interactions energy: -253.887 where: short stacking energy: -112.766 Base-Backbone interact. energy: -0.003 local terms energy: -129.628629 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -39.218 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: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -367.942768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.942768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.361811 (E_RNA) where: Base-Base interactions energy: -256.372 where: short stacking energy: -118.494 Base-Backbone interact. energy: -0.040 local terms energy: -111.949404 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -33.908 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -359.925214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.925214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.140252 (E_RNA) where: Base-Base interactions energy: -254.157 where: short stacking energy: -111.974 Base-Backbone interact. energy: -0.073 local terms energy: -105.909878 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -33.945 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -352.969519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.969519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.069403 (E_RNA) where: Base-Base interactions energy: -236.485 where: short stacking energy: -105.896 Base-Backbone interact. energy: -0.008 local terms energy: -116.576699 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -34.482 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: 152 Temperature: 1.200000 Total energy: -348.510562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.510562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.539557 (E_RNA) where: Base-Base interactions energy: -237.568 where: short stacking energy: -113.223 Base-Backbone interact. energy: -0.032 local terms energy: -110.939762 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -34.467 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -347.325306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.325306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.368199 (E_RNA) where: Base-Base interactions energy: -232.761 where: short stacking energy: -100.485 Base-Backbone interact. energy: 0.259 local terms energy: -114.866240 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -31.245 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -318.960077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.960077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.786644 (E_RNA) where: Base-Base interactions energy: -221.712 where: short stacking energy: -93.767 Base-Backbone interact. energy: -0.537 local terms energy: -97.537654 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -24.091 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -303.410621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.410621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.998869 (E_RNA) where: Base-Base interactions energy: -211.093 where: short stacking energy: -90.732 Base-Backbone interact. energy: -0.119 local terms energy: -92.787340 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -13.566 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -28.823 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -397.392537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.392537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.481541 (E_RNA) where: Base-Base interactions energy: -264.188 where: short stacking energy: -119.347 Base-Backbone interact. energy: -0.699 local terms energy: -132.594456 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -38.182 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: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -400.718401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.718401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.828034 (E_RNA) where: Base-Base interactions energy: -272.501 where: short stacking energy: -118.511 Base-Backbone interact. energy: -0.919 local terms energy: -127.408877 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -35.746 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: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -376.164965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.164965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.524711 (E_RNA) where: Base-Base interactions energy: -250.541 where: short stacking energy: -115.621 Base-Backbone interact. energy: -0.360 local terms energy: -125.624279 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -371.054158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.054158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.296014 (E_RNA) where: Base-Base interactions energy: -250.502 where: short stacking energy: -110.204 Base-Backbone interact. energy: -0.042 local terms energy: -120.751563 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -33.714 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -366.043802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.043802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.214723 (E_RNA) where: Base-Base interactions energy: -247.959 where: short stacking energy: -115.268 Base-Backbone interact. energy: -1.220 local terms energy: -117.035252 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -34.042 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -364.424488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.424488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.607475 (E_RNA) where: Base-Base interactions energy: -248.114 where: short stacking energy: -105.099 Base-Backbone interact. energy: 0.428 local terms energy: -116.921350 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -32.329 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -342.722400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.722400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.859180 (E_RNA) where: Base-Base interactions energy: -247.177 where: short stacking energy: -101.366 Base-Backbone interact. energy: -0.377 local terms energy: -95.305617 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -29.259 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: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -349.746662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.746662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.957707 (E_RNA) where: Base-Base interactions energy: -244.002 where: short stacking energy: -106.386 Base-Backbone interact. energy: -0.034 local terms energy: -105.920737 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -32.618 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -350.822731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.822731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.935598 (E_RNA) where: Base-Base interactions energy: -238.376 where: short stacking energy: -112.596 Base-Backbone interact. energy: -0.135 local terms energy: -112.424236 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -31.873 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: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -287.391669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.391669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.841205 (E_RNA) where: Base-Base interactions energy: -196.248 where: short stacking energy: -84.110 Base-Backbone interact. energy: -0.525 local terms energy: -93.068110 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -25.691 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -396.421409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.421409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.487295 (E_RNA) where: Base-Base interactions energy: -274.937 where: short stacking energy: -123.218 Base-Backbone interact. energy: -0.101 local terms energy: -121.449672 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -35.855 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: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -386.192760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.192760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.212912 (E_RNA) where: Base-Base interactions energy: -261.620 where: short stacking energy: -118.823 Base-Backbone interact. energy: -0.113 local terms energy: -124.480475 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -34.790 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: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -387.202777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.202777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.381522 (E_RNA) where: Base-Base interactions energy: -258.778 where: short stacking energy: -119.304 Base-Backbone interact. energy: -0.415 local terms energy: -128.188071 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -36.337 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: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -375.563314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.563314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.573339 (E_RNA) where: Base-Base interactions energy: -261.402 where: short stacking energy: -114.702 Base-Backbone interact. energy: -0.722 local terms energy: -113.448983 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -33.513 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: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -354.823539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.823539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.939357 (E_RNA) where: Base-Base interactions energy: -240.716 where: short stacking energy: -102.014 Base-Backbone interact. energy: -0.005 local terms energy: -114.218461 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -35.096 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: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -353.666913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.666913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.767542 (E_RNA) where: Base-Base interactions energy: -241.591 where: short stacking energy: -109.618 Base-Backbone interact. energy: -0.042 local terms energy: -112.134404 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -33.316 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: 154 Temperature: 1.200000 Total energy: -369.729558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.729558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.087988 (E_RNA) where: Base-Base interactions energy: -255.160 where: short stacking energy: -115.651 Base-Backbone interact. energy: -0.104 local terms energy: -114.824027 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -334.182433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.182433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.656863 (E_RNA) where: Base-Base interactions energy: -230.776 where: short stacking energy: -101.653 Base-Backbone interact. energy: 1.520 local terms energy: -105.400509 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -31.219 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: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -331.588948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.588948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.096815 (E_RNA) where: Base-Base interactions energy: -225.660 where: short stacking energy: -93.268 Base-Backbone interact. energy: -0.016 local terms energy: -106.421267 where: bonds (distance) C4'-P energy: -10.614 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -32.814 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: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -307.421796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.421796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.699008 (E_RNA) where: Base-Base interactions energy: -208.224 where: short stacking energy: -91.963 Base-Backbone interact. energy: -0.488 local terms energy: -98.986747 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -29.077 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -391.163092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.163092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.449890 (E_RNA) where: Base-Base interactions energy: -263.443 where: short stacking energy: -116.534 Base-Backbone interact. energy: -1.099 local terms energy: -126.907001 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -386.128813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.128813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.322130 (E_RNA) where: Base-Base interactions energy: -266.624 where: short stacking energy: -124.443 Base-Backbone interact. energy: -0.011 local terms energy: -119.686536 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -369.895888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.895888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.043996 (E_RNA) where: Base-Base interactions energy: -247.658 where: short stacking energy: -107.675 Base-Backbone interact. energy: -0.646 local terms energy: -121.739889 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -34.617 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -371.695752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.695752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.087333 (E_RNA) where: Base-Base interactions energy: -260.299 where: short stacking energy: -116.701 Base-Backbone interact. energy: -0.006 local terms energy: -111.782016 where: bonds (distance) C4'-P energy: -12.249 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -33.344 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -344.920052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.920052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.303167 (E_RNA) where: Base-Base interactions energy: -237.245 where: short stacking energy: -99.697 Base-Backbone interact. energy: -1.613 local terms energy: -106.445210 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -31.208 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: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -356.411575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.411575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.534418 (E_RNA) where: Base-Base interactions energy: -240.732 where: short stacking energy: -106.133 Base-Backbone interact. energy: -0.252 local terms energy: -115.549670 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -32.095 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -339.432272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.432272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.761992 (E_RNA) where: Base-Base interactions energy: -226.720 where: short stacking energy: -98.687 Base-Backbone interact. energy: -1.186 local terms energy: -111.855712 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -30.921 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: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -344.428340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.428340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.492074 (E_RNA) where: Base-Base interactions energy: -228.257 where: short stacking energy: -99.862 Base-Backbone interact. energy: -1.123 local terms energy: -116.111532 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -30.494 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: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -335.233007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.233007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.561918 (E_RNA) where: Base-Base interactions energy: -232.204 where: short stacking energy: -96.708 Base-Backbone interact. energy: -0.174 local terms energy: -103.183970 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -32.992 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: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -307.817718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.817718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.984973 (E_RNA) where: Base-Base interactions energy: -231.802 where: short stacking energy: -102.767 Base-Backbone interact. energy: 2.449 local terms energy: -78.632047 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -8.296 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -22.801 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: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -397.121918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.121918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.323700 (E_RNA) where: Base-Base interactions energy: -268.936 where: short stacking energy: -118.664 Base-Backbone interact. energy: -2.202 local terms energy: -126.185371 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -37.339 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: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -382.607240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.607240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.884319 (E_RNA) where: Base-Base interactions energy: -259.366 where: short stacking energy: -106.137 Base-Backbone interact. energy: -0.034 local terms energy: -123.483669 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -31.323 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -380.206532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.206532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.480234 (E_RNA) where: Base-Base interactions energy: -258.893 where: short stacking energy: -114.850 Base-Backbone interact. energy: -0.105 local terms energy: -121.482609 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -384.993449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.993449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.190474 (E_RNA) where: Base-Base interactions energy: -263.933 where: short stacking energy: -122.089 Base-Backbone interact. energy: -0.419 local terms energy: -120.838673 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -35.631 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -369.139646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.139646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.273041 (E_RNA) where: Base-Base interactions energy: -257.066 where: short stacking energy: -116.975 Base-Backbone interact. energy: 0.236 local terms energy: -112.443361 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -32.510 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -354.251292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.251292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.393301 (E_RNA) where: Base-Base interactions energy: -241.013 where: short stacking energy: -107.598 Base-Backbone interact. energy: -0.496 local terms energy: -112.885049 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -31.974 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -342.426377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.426377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.535608 (E_RNA) where: Base-Base interactions energy: -235.681 where: short stacking energy: -102.126 Base-Backbone interact. energy: -0.136 local terms energy: -106.719092 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -35.070 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: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -327.871261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.871261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.161304 (E_RNA) where: Base-Base interactions energy: -226.601 where: short stacking energy: -102.288 Base-Backbone interact. energy: -0.079 local terms energy: -101.481333 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -28.418 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -319.695371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.695371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.735656 (E_RNA) where: Base-Base interactions energy: -220.441 where: short stacking energy: -102.951 Base-Backbone interact. energy: -0.797 local terms energy: -99.498113 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -28.512 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -322.190017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.190017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.089661 (E_RNA) where: Base-Base interactions energy: -220.960 where: short stacking energy: -100.959 Base-Backbone interact. energy: -0.117 local terms energy: -102.012902 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -32.213 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -389.819340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.819340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.940659 (E_RNA) where: Base-Base interactions energy: -252.592 where: short stacking energy: -118.090 Base-Backbone interact. energy: -0.598 local terms energy: -136.751261 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -394.105729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.105729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.180847 (E_RNA) where: Base-Base interactions energy: -271.935 where: short stacking energy: -120.838 Base-Backbone interact. energy: -0.167 local terms energy: -122.078484 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -382.294556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.294556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.331670 (E_RNA) where: Base-Base interactions energy: -261.280 where: short stacking energy: -116.441 Base-Backbone interact. energy: -0.070 local terms energy: -120.981398 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -32.334 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: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -361.459706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.459706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.800842 (E_RNA) where: Base-Base interactions energy: -253.132 where: short stacking energy: -109.809 Base-Backbone interact. energy: -0.710 local terms energy: -107.958070 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -32.008 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -374.168441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.168441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.310018 (E_RNA) where: Base-Base interactions energy: -254.319 where: short stacking energy: -110.681 Base-Backbone interact. energy: -0.017 local terms energy: -119.973737 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -357.896069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.896069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.084090 (E_RNA) where: Base-Base interactions energy: -239.573 where: short stacking energy: -108.712 Base-Backbone interact. energy: -0.583 local terms energy: -117.928121 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -343.143386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.143386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.659259 (E_RNA) where: Base-Base interactions energy: -233.760 where: short stacking energy: -103.411 Base-Backbone interact. energy: -0.051 local terms energy: -109.847724 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -30.281 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -318.764840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.764840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.840953 (E_RNA) where: Base-Base interactions energy: -213.030 where: short stacking energy: -80.348 Base-Backbone interact. energy: 0.175 local terms energy: -105.986501 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -24.437 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -326.907739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.907739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.353717 (E_RNA) where: Base-Base interactions energy: -216.229 where: short stacking energy: -91.898 Base-Backbone interact. energy: -0.034 local terms energy: -111.091062 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -25.703 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -312.113071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.113071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.640817 (E_RNA) where: Base-Base interactions energy: -224.111 where: short stacking energy: -100.074 Base-Backbone interact. energy: -0.407 local terms energy: -88.123044 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -27.827 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: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -389.401825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.401825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.780090 (E_RNA) where: Base-Base interactions energy: -263.847 where: short stacking energy: -116.958 Base-Backbone interact. energy: -1.055 local terms energy: -124.877428 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -376.745980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.745980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.981277 (E_RNA) where: Base-Base interactions energy: -252.353 where: short stacking energy: -108.129 Base-Backbone interact. energy: -0.002 local terms energy: -124.626188 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -35.011 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: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -370.803134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.803134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.879935 (E_RNA) where: Base-Base interactions energy: -258.499 where: short stacking energy: -110.521 Base-Backbone interact. energy: -0.441 local terms energy: -111.940597 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -32.189 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: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -363.361032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.361032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.716225 (E_RNA) where: Base-Base interactions energy: -256.157 where: short stacking energy: -115.832 Base-Backbone interact. energy: -0.060 local terms energy: -107.499645 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -33.573 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -370.462540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.462540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.613043 (E_RNA) where: Base-Base interactions energy: -251.922 where: short stacking energy: -117.415 Base-Backbone interact. energy: 0.296 local terms energy: -118.987492 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -36.665 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: 158 Temperature: 1.150000 Total energy: -354.280911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.280911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.684963 (E_RNA) where: Base-Base interactions energy: -236.291 where: short stacking energy: -109.333 Base-Backbone interact. energy: -0.003 local terms energy: -118.390246 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -338.323383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.323383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.612420 (E_RNA) where: Base-Base interactions energy: -230.659 where: short stacking energy: -96.700 Base-Backbone interact. energy: 1.180 local terms energy: -109.133055 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -29.288 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -345.512656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.512656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.925464 (E_RNA) where: Base-Base interactions energy: -238.262 where: short stacking energy: -104.124 Base-Backbone interact. energy: -0.008 local terms energy: -107.656120 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -33.213 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: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -329.774652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.774652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.653227 (E_RNA) where: Base-Base interactions energy: -232.150 where: short stacking energy: -99.014 Base-Backbone interact. energy: -1.204 local terms energy: -97.299489 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -13.178 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -316.715695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.715695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.420709 (E_RNA) where: Base-Base interactions energy: -228.741 where: short stacking energy: -87.205 Base-Backbone interact. energy: -0.089 local terms energy: -88.590817 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -9.399 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -28.733 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -381.570506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.570506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.712965 (E_RNA) where: Base-Base interactions energy: -260.459 where: short stacking energy: -114.040 Base-Backbone interact. energy: -0.455 local terms energy: -120.799292 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -35.179 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: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -385.294786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.294786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.304809 (E_RNA) where: Base-Base interactions energy: -264.934 where: short stacking energy: -117.100 Base-Backbone interact. energy: -0.152 local terms energy: -120.218730 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -33.654 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: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -373.849646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.849646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.076614 (E_RNA) where: Base-Base interactions energy: -253.544 where: short stacking energy: -116.027 Base-Backbone interact. energy: -0.107 local terms energy: -120.425672 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -36.419 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: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -372.923109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.923109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.063278 (E_RNA) where: Base-Base interactions energy: -250.285 where: short stacking energy: -115.198 Base-Backbone interact. energy: -0.010 local terms energy: -122.767723 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -36.260 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: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -356.634505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.634505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.723307 (E_RNA) where: Base-Base interactions energy: -244.434 where: short stacking energy: -106.306 Base-Backbone interact. energy: -0.695 local terms energy: -111.594338 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -30.984 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: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -363.685323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.685323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.754008 (E_RNA) where: Base-Base interactions energy: -248.615 where: short stacking energy: -108.566 Base-Backbone interact. energy: -0.043 local terms energy: -115.095606 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -29.830 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: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -353.194790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.194790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.414913 (E_RNA) where: Base-Base interactions energy: -243.222 where: short stacking energy: -106.010 Base-Backbone interact. energy: -0.364 local terms energy: -109.828848 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -29.555 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: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -351.957150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.957150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.683015 (E_RNA) where: Base-Base interactions energy: -244.586 where: short stacking energy: -106.765 Base-Backbone interact. energy: -0.003 local terms energy: -108.094302 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -34.449 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: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -335.644657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.644657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.552089 (E_RNA) where: Base-Base interactions energy: -224.423 where: short stacking energy: -105.721 Base-Backbone interact. energy: -0.674 local terms energy: -111.455099 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -328.814535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.814535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.026815 (E_RNA) where: Base-Base interactions energy: -227.790 where: short stacking energy: -96.941 Base-Backbone interact. energy: -0.068 local terms energy: -101.168504 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -29.061 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -398.987879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.987879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.086406 (E_RNA) where: Base-Base interactions energy: -271.009 where: short stacking energy: -124.200 Base-Backbone interact. energy: -0.484 local terms energy: -127.593657 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -390.753510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.753510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.838183 (E_RNA) where: Base-Base interactions energy: -260.328 where: short stacking energy: -122.602 Base-Backbone interact. energy: -0.010 local terms energy: -130.500126 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -36.619 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: 160 Temperature: 1.000000 Total energy: -379.723271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.723271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.062651 (E_RNA) where: Base-Base interactions energy: -253.464 where: short stacking energy: -116.662 Base-Backbone interact. energy: -0.003 local terms energy: -126.596086 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -38.496 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: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -367.451505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.451505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.648300 (E_RNA) where: Base-Base interactions energy: -245.568 where: short stacking energy: -110.409 Base-Backbone interact. energy: -0.541 local terms energy: -121.539382 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -34.510 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: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -358.975656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.975656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.213383 (E_RNA) where: Base-Base interactions energy: -242.693 where: short stacking energy: -111.057 Base-Backbone interact. energy: -0.464 local terms energy: -116.056069 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -357.137296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.137296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.615860 (E_RNA) where: Base-Base interactions energy: -236.811 where: short stacking energy: -111.733 Base-Backbone interact. energy: -0.168 local terms energy: -120.637026 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -33.497 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -349.906860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.906860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.023004 (E_RNA) where: Base-Base interactions energy: -236.104 where: short stacking energy: -97.575 Base-Backbone interact. energy: -0.017 local terms energy: -113.902711 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -335.541457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.541457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.655447 (E_RNA) where: Base-Base interactions energy: -230.443 where: short stacking energy: -98.746 Base-Backbone interact. energy: -0.002 local terms energy: -105.210861 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -30.541 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -338.201083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.201083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.511776 (E_RNA) where: Base-Base interactions energy: -233.519 where: short stacking energy: -106.675 Base-Backbone interact. energy: -0.489 local terms energy: -104.503367 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -341.342361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.342361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.913425 (E_RNA) where: Base-Base interactions energy: -234.039 where: short stacking energy: -108.624 Base-Backbone interact. energy: -0.459 local terms energy: -107.416163 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -29.976 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: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -394.336339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.336339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.445741 (E_RNA) where: Base-Base interactions energy: -266.858 where: short stacking energy: -124.202 Base-Backbone interact. energy: -0.009 local terms energy: -127.578619 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -395.787904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.787904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.840456 (E_RNA) where: Base-Base interactions energy: -267.357 where: short stacking energy: -116.741 Base-Backbone interact. energy: -0.186 local terms energy: -128.297651 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -31.741 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: 161 Temperature: 1.000000 Total energy: -371.110048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.110048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.414470 (E_RNA) where: Base-Base interactions energy: -256.388 where: short stacking energy: -109.625 Base-Backbone interact. energy: -0.143 local terms energy: -114.883111 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -37.211 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: 161 Temperature: 1.050000 Total energy: -370.661491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.661491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.114549 (E_RNA) where: Base-Base interactions energy: -249.433 where: short stacking energy: -116.519 Base-Backbone interact. energy: -0.709 local terms energy: -120.972388 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -33.288 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -365.251633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.251633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.496726 (E_RNA) where: Base-Base interactions energy: -245.105 where: short stacking energy: -104.272 Base-Backbone interact. energy: -0.077 local terms energy: -120.315167 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -36.609 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: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -356.201795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.201795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.380741 (E_RNA) where: Base-Base interactions energy: -243.041 where: short stacking energy: -106.945 Base-Backbone interact. energy: -0.006 local terms energy: -113.333583 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -34.011 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: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -354.733094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.733094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.861228 (E_RNA) where: Base-Base interactions energy: -246.732 where: short stacking energy: -106.658 Base-Backbone interact. energy: -0.554 local terms energy: -107.575412 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -31.335 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: 161 Temperature: 1.250000 Total energy: -337.753025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.753025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.227309 (E_RNA) where: Base-Base interactions energy: -233.355 where: short stacking energy: -103.154 Base-Backbone interact. energy: -1.253 local terms energy: -103.619559 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -28.535 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: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -331.318149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.318149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.676137 (E_RNA) where: Base-Base interactions energy: -226.247 where: short stacking energy: -85.161 Base-Backbone interact. energy: -0.614 local terms energy: -104.814550 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -28.791 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -322.640337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.640337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.982330 (E_RNA) where: Base-Base interactions energy: -218.883 where: short stacking energy: -88.114 Base-Backbone interact. energy: -0.229 local terms energy: -103.869966 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -27.141 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: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -389.217697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.217697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.217697 (E_RNA) where: Base-Base interactions energy: -259.948 where: short stacking energy: -118.339 Base-Backbone interact. energy: -0.550 local terms energy: -128.719912 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -34.331 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: 162 Temperature: 0.950000 Total energy: -385.935401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.935401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.080150 (E_RNA) where: Base-Base interactions energy: -262.010 where: short stacking energy: -117.474 Base-Backbone interact. energy: -0.031 local terms energy: -124.038458 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -37.990 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: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -369.862907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.862907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.940807 (E_RNA) where: Base-Base interactions energy: -240.425 where: short stacking energy: -101.254 Base-Backbone interact. energy: -0.008 local terms energy: -129.508669 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -368.673187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.673187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.977635 (E_RNA) where: Base-Base interactions energy: -247.588 where: short stacking energy: -102.094 Base-Backbone interact. energy: -0.287 local terms energy: -121.102340 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -358.990110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.990110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.615344 (E_RNA) where: Base-Base interactions energy: -239.586 where: short stacking energy: -107.324 Base-Backbone interact. energy: -0.001 local terms energy: -120.028063 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -33.980 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: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -355.624143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.624143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.154184 (E_RNA) where: Base-Base interactions energy: -241.909 where: short stacking energy: -111.848 Base-Backbone interact. energy: -0.762 local terms energy: -113.483945 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -30.977 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -353.316796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.316796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.502894 (E_RNA) where: Base-Base interactions energy: -243.001 where: short stacking energy: -108.572 Base-Backbone interact. energy: -0.196 local terms energy: -110.305722 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -32.478 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: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -354.084080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.084080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.944289 (E_RNA) where: Base-Base interactions energy: -239.098 where: short stacking energy: -107.702 Base-Backbone interact. energy: -0.004 local terms energy: -115.842364 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -32.092 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -326.778267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.778267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.374247 (E_RNA) where: Base-Base interactions energy: -217.308 where: short stacking energy: -88.838 Base-Backbone interact. energy: -0.070 local terms energy: -109.996221 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -292.167108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.167108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.235903 (E_RNA) where: Base-Base interactions energy: -199.884 where: short stacking energy: -88.363 Base-Backbone interact. energy: -0.123 local terms energy: -94.228653 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -20.531 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -386.581282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.581282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.724360 (E_RNA) where: Base-Base interactions energy: -264.682 where: short stacking energy: -114.934 Base-Backbone interact. energy: -0.001 local terms energy: -122.042035 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -389.353948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.353948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.827936 (E_RNA) where: Base-Base interactions energy: -262.956 where: short stacking energy: -121.521 Base-Backbone interact. energy: -0.006 local terms energy: -126.866019 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -383.553171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.553171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.832766 (E_RNA) where: Base-Base interactions energy: -265.323 where: short stacking energy: -110.885 Base-Backbone interact. energy: -1.187 local terms energy: -117.323004 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -372.375405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.375405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.615369 (E_RNA) where: Base-Base interactions energy: -260.148 where: short stacking energy: -116.506 Base-Backbone interact. energy: -0.336 local terms energy: -112.131385 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -32.660 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -365.097693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.097693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.311822 (E_RNA) where: Base-Base interactions energy: -250.627 where: short stacking energy: -109.699 Base-Backbone interact. energy: -0.032 local terms energy: -114.652526 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -31.982 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: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -361.921926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.921926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.190495 (E_RNA) where: Base-Base interactions energy: -249.014 where: short stacking energy: -118.994 Base-Backbone interact. energy: -0.028 local terms energy: -113.148482 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -33.346 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -353.870404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.870404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.022453 (E_RNA) where: Base-Base interactions energy: -244.655 where: short stacking energy: -112.469 Base-Backbone interact. energy: -0.322 local terms energy: -109.045439 where: bonds (distance) C4'-P energy: -9.691 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -33.511 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -331.783423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.783423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.309986 (E_RNA) where: Base-Base interactions energy: -230.666 where: short stacking energy: -93.437 Base-Backbone interact. energy: -0.659 local terms energy: -100.984116 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -30.602 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: 9, replica: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -337.343430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.343430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.384533 (E_RNA) where: Base-Base interactions energy: -231.145 where: short stacking energy: -97.146 Base-Backbone interact. energy: -0.125 local terms energy: -106.114663 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -30.364 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: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -317.211423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.211423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.354268 (E_RNA) where: Base-Base interactions energy: -224.090 where: short stacking energy: -90.448 Base-Backbone interact. energy: -0.391 local terms energy: -92.873168 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -29.566 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -396.366295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.366295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.502332 (E_RNA) where: Base-Base interactions energy: -274.192 where: short stacking energy: -122.030 Base-Backbone interact. energy: -0.004 local terms energy: -122.306869 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -37.719 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: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -389.708265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.708265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.876100 (E_RNA) where: Base-Base interactions energy: -260.011 where: short stacking energy: -117.585 Base-Backbone interact. energy: -0.632 local terms energy: -129.233679 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -36.421 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: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -383.792416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.792416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.028575 (E_RNA) where: Base-Base interactions energy: -266.331 where: short stacking energy: -118.714 Base-Backbone interact. energy: 0.402 local terms energy: -118.099932 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -375.701525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.701525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.011481 (E_RNA) where: Base-Base interactions energy: -252.837 where: short stacking energy: -114.648 Base-Backbone interact. energy: -0.364 local terms energy: -122.810338 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -363.295527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.295527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.563039 (E_RNA) where: Base-Base interactions energy: -245.622 where: short stacking energy: -111.640 Base-Backbone interact. energy: -0.419 local terms energy: -117.521850 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -34.594 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -363.221145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.221145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.453711 (E_RNA) where: Base-Base interactions energy: -254.981 where: short stacking energy: -117.453 Base-Backbone interact. energy: -0.002 local terms energy: -108.470358 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -34.841 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: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -349.659778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.659778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.847959 (E_RNA) where: Base-Base interactions energy: -235.729 where: short stacking energy: -102.534 Base-Backbone interact. energy: -0.004 local terms energy: -114.115104 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -34.268 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: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -342.155816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.155816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.349725 (E_RNA) where: Base-Base interactions energy: -238.134 where: short stacking energy: -101.836 Base-Backbone interact. energy: -0.218 local terms energy: -103.997615 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -31.952 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: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -339.697382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.697382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.310391 (E_RNA) where: Base-Base interactions energy: -237.122 where: short stacking energy: -100.694 Base-Backbone interact. energy: -0.062 local terms energy: -103.126656 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -30.082 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: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -311.597299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.597299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.710661 (E_RNA) where: Base-Base interactions energy: -211.914 where: short stacking energy: -87.170 Base-Backbone interact. energy: -0.026 local terms energy: -100.771041 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -25.243 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -388.746415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.746415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.075323 (E_RNA) where: Base-Base interactions energy: -256.682 where: short stacking energy: -115.073 Base-Backbone interact. energy: -0.617 local terms energy: -131.775575 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -36.818 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: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -382.491582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.491582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.600511 (E_RNA) where: Base-Base interactions energy: -253.778 where: short stacking energy: -117.841 Base-Backbone interact. energy: -0.399 local terms energy: -128.423361 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -387.369258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.369258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.527154 (E_RNA) where: Base-Base interactions energy: -267.204 where: short stacking energy: -123.315 Base-Backbone interact. energy: -0.009 local terms energy: -120.314671 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -31.692 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: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -367.870019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.870019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.145844 (E_RNA) where: Base-Base interactions energy: -248.273 where: short stacking energy: -109.977 Base-Backbone interact. energy: -0.266 local terms energy: -119.607214 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -32.791 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -364.153884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.153884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.362917 (E_RNA) where: Base-Base interactions energy: -254.029 where: short stacking energy: -107.365 Base-Backbone interact. energy: 0.631 local terms energy: -110.964436 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -28.969 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -365.997722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.997722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.194696 (E_RNA) where: Base-Base interactions energy: -252.710 where: short stacking energy: -111.960 Base-Backbone interact. energy: -0.157 local terms energy: -113.327926 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -31.967 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: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -352.460770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.460770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.068212 (E_RNA) where: Base-Base interactions energy: -243.232 where: short stacking energy: -113.570 Base-Backbone interact. energy: -0.067 local terms energy: -109.769841 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -35.667 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: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -347.511072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.511072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.674129 (E_RNA) where: Base-Base interactions energy: -238.946 where: short stacking energy: -110.954 Base-Backbone interact. energy: -0.415 local terms energy: -108.312910 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -33.638 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: 165 Temperature: 1.300000 Total energy: -320.929145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.929145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.703241 (E_RNA) where: Base-Base interactions energy: -232.873 where: short stacking energy: -101.470 Base-Backbone interact. energy: -0.718 local terms energy: -88.112309 where: bonds (distance) C4'-P energy: -9.790 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -27.513 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -289.925148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.925148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.002587 (E_RNA) where: Base-Base interactions energy: -203.474 where: short stacking energy: -83.869 Base-Backbone interact. energy: -0.122 local terms energy: -93.407314 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -27.205 Dist. restrs. and SS energy: 7.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -388.427191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.427191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.506405 (E_RNA) where: Base-Base interactions energy: -267.557 where: short stacking energy: -118.618 Base-Backbone interact. energy: -0.028 local terms energy: -120.921599 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -33.141 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: 166 Temperature: 0.950000 Total energy: -379.509708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.509708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.718193 (E_RNA) where: Base-Base interactions energy: -255.825 where: short stacking energy: -114.654 Base-Backbone interact. energy: -0.003 local terms energy: -123.890678 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -381.137969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.137969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.327344 (E_RNA) where: Base-Base interactions energy: -265.703 where: short stacking energy: -116.400 Base-Backbone interact. energy: -0.427 local terms energy: -115.197071 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -386.971195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.971195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.112943 (E_RNA) where: Base-Base interactions energy: -260.151 where: short stacking energy: -115.482 Base-Backbone interact. energy: -0.151 local terms energy: -126.810707 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -32.118 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: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -365.381121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.381121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.456946 (E_RNA) where: Base-Base interactions energy: -247.566 where: short stacking energy: -114.356 Base-Backbone interact. energy: -0.056 local terms energy: -117.835050 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -36.649 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: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -361.434061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.434061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.661544 (E_RNA) where: Base-Base interactions energy: -243.416 where: short stacking energy: -103.095 Base-Backbone interact. energy: -0.127 local terms energy: -118.118833 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -355.228330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.228330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.378505 (E_RNA) where: Base-Base interactions energy: -239.153 where: short stacking energy: -107.931 Base-Backbone interact. energy: -1.083 local terms energy: -115.142416 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -32.445 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -344.076992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.076992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.726562 (E_RNA) where: Base-Base interactions energy: -231.559 where: short stacking energy: -105.693 Base-Backbone interact. energy: -0.001 local terms energy: -113.166331 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -37.741 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: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -327.021782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.021782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.341990 (E_RNA) where: Base-Base interactions energy: -221.386 where: short stacking energy: -92.076 Base-Backbone interact. energy: -0.178 local terms energy: -105.778343 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -27.782 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -280.823193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.823193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.376780 (E_RNA) where: Base-Base interactions energy: -192.525 where: short stacking energy: -73.079 Base-Backbone interact. energy: -0.235 local terms energy: -88.617094 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -5.897 tors. eta vs tors. theta energy: -26.973 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: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -392.673779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.673779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.077628 (E_RNA) where: Base-Base interactions energy: -260.482 where: short stacking energy: -122.261 Base-Backbone interact. energy: -0.002 local terms energy: -132.594229 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -39.225 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: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -387.207331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.207331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.387618 (E_RNA) where: Base-Base interactions energy: -265.394 where: short stacking energy: -118.692 Base-Backbone interact. energy: 0.409 local terms energy: -122.402972 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -380.485909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.485909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.607708 (E_RNA) where: Base-Base interactions energy: -268.230 where: short stacking energy: -125.635 Base-Backbone interact. energy: -0.002 local terms energy: -112.376188 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -35.543 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: 167 Temperature: 1.050000 Total energy: -365.040722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.040722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.417252 (E_RNA) where: Base-Base interactions energy: -244.902 where: short stacking energy: -114.044 Base-Backbone interact. energy: -0.734 local terms energy: -119.782030 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -36.419 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: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -355.807489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.807489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.230309 (E_RNA) where: Base-Base interactions energy: -236.980 where: short stacking energy: -105.251 Base-Backbone interact. energy: -0.045 local terms energy: -119.206157 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -34.600 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -354.637197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.637197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.738622 (E_RNA) where: Base-Base interactions energy: -238.831 where: short stacking energy: -106.995 Base-Backbone interact. energy: -1.159 local terms energy: -114.748885 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -32.365 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: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -337.358927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.358927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.585974 (E_RNA) where: Base-Base interactions energy: -233.211 where: short stacking energy: -102.967 Base-Backbone interact. energy: -0.399 local terms energy: -103.976098 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -28.180 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: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -350.494995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.494995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.669241 (E_RNA) where: Base-Base interactions energy: -235.523 where: short stacking energy: -101.991 Base-Backbone interact. energy: -0.423 local terms energy: -114.723104 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -32.422 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: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -335.839361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.839361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.143770 (E_RNA) where: Base-Base interactions energy: -225.918 where: short stacking energy: -96.124 Base-Backbone interact. energy: -0.942 local terms energy: -109.283882 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -32.681 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -305.467613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.467613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.786441 (E_RNA) where: Base-Base interactions energy: -221.106 where: short stacking energy: -92.427 Base-Backbone interact. energy: -0.001 local terms energy: -84.679210 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -23.245 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: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -395.604588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.604588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.705189 (E_RNA) where: Base-Base interactions energy: -262.220 where: short stacking energy: -118.988 Base-Backbone interact. energy: -0.013 local terms energy: -133.472806 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -388.628436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.628436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.785931 (E_RNA) where: Base-Base interactions energy: -263.836 where: short stacking energy: -128.024 Base-Backbone interact. energy: -0.003 local terms energy: -124.947531 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -376.796765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.796765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.951599 (E_RNA) where: Base-Base interactions energy: -251.560 where: short stacking energy: -103.145 Base-Backbone interact. energy: -0.002 local terms energy: -125.389253 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -35.192 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: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -368.771412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.771412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.918652 (E_RNA) where: Base-Base interactions energy: -244.478 where: short stacking energy: -108.985 Base-Backbone interact. energy: -0.300 local terms energy: -124.141253 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -378.988849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.988849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.211089 (E_RNA) where: Base-Base interactions energy: -260.836 where: short stacking energy: -118.870 Base-Backbone interact. energy: -1.236 local terms energy: -117.138516 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -35.136 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: 168 Temperature: 1.150000 Total energy: -354.162039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.162039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.777650 (E_RNA) where: Base-Base interactions energy: -239.230 where: short stacking energy: -109.503 Base-Backbone interact. energy: -0.101 local terms energy: -115.446513 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -351.702693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.702693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.815861 (E_RNA) where: Base-Base interactions energy: -254.345 where: short stacking energy: -98.265 Base-Backbone interact. energy: -0.395 local terms energy: -97.075642 where: bonds (distance) C4'-P energy: -10.315 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -33.625 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: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -340.610984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.610984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.060140 (E_RNA) where: Base-Base interactions energy: -238.603 where: short stacking energy: -103.733 Base-Backbone interact. energy: -0.706 local terms energy: -101.751207 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -29.981 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -341.208689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.208689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.405126 (E_RNA) where: Base-Base interactions energy: -240.420 where: short stacking energy: -95.123 Base-Backbone interact. energy: -0.009 local terms energy: -100.976618 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -31.445 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: 168 Temperature: 1.350000 Total energy: -323.523999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.523999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.972748 (E_RNA) where: Base-Base interactions energy: -229.600 where: short stacking energy: -94.084 Base-Backbone interact. energy: -0.207 local terms energy: -94.165824 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -22.948 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: 169 Temperature: 0.900000 Total energy: -389.864191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.864191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.069244 (E_RNA) where: Base-Base interactions energy: -264.515 where: short stacking energy: -122.924 Base-Backbone interact. energy: -0.434 local terms energy: -125.120023 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -379.553083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.553083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.636219 (E_RNA) where: Base-Base interactions energy: -266.346 where: short stacking energy: -117.402 Base-Backbone interact. energy: -0.122 local terms energy: -113.167727 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -34.802 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: 169 Temperature: 1.000000 Total energy: -386.585573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.585573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.690917 (E_RNA) where: Base-Base interactions energy: -260.599 where: short stacking energy: -123.056 Base-Backbone interact. energy: -0.051 local terms energy: -126.040205 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -369.071414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.071414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.147697 (E_RNA) where: Base-Base interactions energy: -254.886 where: short stacking energy: -112.018 Base-Backbone interact. energy: -0.823 local terms energy: -113.437808 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -30.954 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: 169 Temperature: 1.100000 Total energy: -367.610734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.610734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.893935 (E_RNA) where: Base-Base interactions energy: -245.705 where: short stacking energy: -103.967 Base-Backbone interact. energy: -0.034 local terms energy: -122.154098 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -32.270 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: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -367.204696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.204696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.572010 (E_RNA) where: Base-Base interactions energy: -237.627 where: short stacking energy: -107.350 Base-Backbone interact. energy: -0.041 local terms energy: -129.903423 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -35.441 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: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -348.227029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.227029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.334735 (E_RNA) where: Base-Base interactions energy: -239.134 where: short stacking energy: -101.449 Base-Backbone interact. energy: -0.482 local terms energy: -108.718362 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -33.239 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: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -337.443605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.443605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.506049 (E_RNA) where: Base-Base interactions energy: -232.768 where: short stacking energy: -100.816 Base-Backbone interact. energy: -0.083 local terms energy: -104.654469 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -26.831 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -324.446632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.446632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.830187 (E_RNA) where: Base-Base interactions energy: -229.947 where: short stacking energy: -94.514 Base-Backbone interact. energy: -0.042 local terms energy: -94.841567 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -27.935 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: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -327.360703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.360703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.988046 (E_RNA) where: Base-Base interactions energy: -224.314 where: short stacking energy: -99.561 Base-Backbone interact. energy: 0.168 local terms energy: -103.841959 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -31.362 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -392.374601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.374601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.374601 (E_RNA) where: Base-Base interactions energy: -271.966 where: short stacking energy: -117.737 Base-Backbone interact. energy: -0.047 local terms energy: -120.361668 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -33.027 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: 170 Temperature: 0.950000 Total energy: -395.615919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.615919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.810416 (E_RNA) where: Base-Base interactions energy: -271.838 where: short stacking energy: -119.418 Base-Backbone interact. energy: 0.175 local terms energy: -124.147197 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -32.203 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -379.332796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.332796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.607341 (E_RNA) where: Base-Base interactions energy: -260.357 where: short stacking energy: -121.305 Base-Backbone interact. energy: -0.611 local terms energy: -118.639532 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -35.570 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: 170 Temperature: 1.050000 Total energy: -377.947925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.947925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.979574 (E_RNA) where: Base-Base interactions energy: -256.120 where: short stacking energy: -113.221 Base-Backbone interact. energy: -1.820 local terms energy: -120.039994 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -358.194478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.194478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.453199 (E_RNA) where: Base-Base interactions energy: -244.468 where: short stacking energy: -105.159 Base-Backbone interact. energy: -0.125 local terms energy: -113.859572 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -32.759 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -348.293583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.293583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.601218 (E_RNA) where: Base-Base interactions energy: -235.876 where: short stacking energy: -103.884 Base-Backbone interact. energy: 1.232 local terms energy: -113.956902 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -28.756 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: 170 Temperature: 1.200000 Total energy: -352.420765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.420765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.860502 (E_RNA) where: Base-Base interactions energy: -234.508 where: short stacking energy: -105.044 Base-Backbone interact. energy: -0.002 local terms energy: -118.350659 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -33.005 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: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -339.022151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.022151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.425256 (E_RNA) where: Base-Base interactions energy: -229.485 where: short stacking energy: -106.760 Base-Backbone interact. energy: 0.242 local terms energy: -111.182886 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -34.987 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -337.689942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.689942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.051474 (E_RNA) where: Base-Base interactions energy: -235.821 where: short stacking energy: -105.032 Base-Backbone interact. energy: 0.110 local terms energy: -102.340173 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -27.908 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: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -339.574477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.574477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.036420 (E_RNA) where: Base-Base interactions energy: -239.898 where: short stacking energy: -109.804 Base-Backbone interact. energy: 0.568 local terms energy: -100.706187 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -31.633 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -393.980028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.980028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.034898 (E_RNA) where: Base-Base interactions energy: -266.850 where: short stacking energy: -120.970 Base-Backbone interact. energy: -0.028 local terms energy: -127.156448 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -35.870 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: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -391.973519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.973519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.053106 (E_RNA) where: Base-Base interactions energy: -271.763 where: short stacking energy: -124.261 Base-Backbone interact. energy: -0.251 local terms energy: -120.039800 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -383.624962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.624962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.654105 (E_RNA) where: Base-Base interactions energy: -265.802 where: short stacking energy: -113.373 Base-Backbone interact. energy: -0.405 local terms energy: -117.447371 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -30.414 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: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -371.370400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.370400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.908536 (E_RNA) where: Base-Base interactions energy: -258.521 where: short stacking energy: -112.031 Base-Backbone interact. energy: -0.186 local terms energy: -113.201995 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -34.457 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -354.295083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.295083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.611863 (E_RNA) where: Base-Base interactions energy: -241.286 where: short stacking energy: -109.908 Base-Backbone interact. energy: -0.133 local terms energy: -113.192221 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -31.491 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -370.190288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.190288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.954039 (E_RNA) where: Base-Base interactions energy: -252.428 where: short stacking energy: -101.772 Base-Backbone interact. energy: -0.021 local terms energy: -118.504294 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -350.308759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.308759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.308926 (E_RNA) where: Base-Base interactions energy: -232.558 where: short stacking energy: -102.269 Base-Backbone interact. energy: -0.303 local terms energy: -117.447475 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -33.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -354.186915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.186915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.267881 (E_RNA) where: Base-Base interactions energy: -242.665 where: short stacking energy: -102.861 Base-Backbone interact. energy: -0.157 local terms energy: -111.446430 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -33.933 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: 171 Temperature: 1.300000 Total energy: -343.412573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.412573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.757622 (E_RNA) where: Base-Base interactions energy: -241.164 where: short stacking energy: -101.632 Base-Backbone interact. energy: 0.156 local terms energy: -102.749779 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -29.049 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: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -336.212543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.212543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.678173 (E_RNA) where: Base-Base interactions energy: -229.343 where: short stacking energy: -91.721 Base-Backbone interact. energy: -0.231 local terms energy: -107.104637 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -28.629 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -395.038340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.038340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.254047 (E_RNA) where: Base-Base interactions energy: -274.691 where: short stacking energy: -123.741 Base-Backbone interact. energy: -0.060 local terms energy: -120.502807 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -385.276826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.276826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.369124 (E_RNA) where: Base-Base interactions energy: -260.989 where: short stacking energy: -115.845 Base-Backbone interact. energy: 0.254 local terms energy: -124.633383 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -37.210 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: 172 Temperature: 1.000000 Total energy: -375.975182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.975182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.595971 (E_RNA) where: Base-Base interactions energy: -249.701 where: short stacking energy: -108.020 Base-Backbone interact. energy: -0.000 local terms energy: -126.894585 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -368.417922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.417922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.663832 (E_RNA) where: Base-Base interactions energy: -248.293 where: short stacking energy: -107.875 Base-Backbone interact. energy: -0.002 local terms energy: -120.368535 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -35.904 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -359.382138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.382138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.664791 (E_RNA) where: Base-Base interactions energy: -244.504 where: short stacking energy: -109.374 Base-Backbone interact. energy: -0.037 local terms energy: -115.123582 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -32.557 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: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -351.964569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.964569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.094845 (E_RNA) where: Base-Base interactions energy: -242.054 where: short stacking energy: -111.722 Base-Backbone interact. energy: -0.000 local terms energy: -110.040283 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -33.465 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -354.618210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.618210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.758953 (E_RNA) where: Base-Base interactions energy: -246.180 where: short stacking energy: -109.058 Base-Backbone interact. energy: -1.276 local terms energy: -107.302569 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -337.071856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.071856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.535225 (E_RNA) where: Base-Base interactions energy: -227.233 where: short stacking energy: -99.138 Base-Backbone interact. energy: -0.163 local terms energy: -110.139620 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -28.689 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -338.087059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.087059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.342361 (E_RNA) where: Base-Base interactions energy: -231.717 where: short stacking energy: -94.314 Base-Backbone interact. energy: -0.004 local terms energy: -106.621653 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -29.257 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: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -306.902367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.902367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.161344 (E_RNA) where: Base-Base interactions energy: -203.291 where: short stacking energy: -83.636 Base-Backbone interact. energy: -0.583 local terms energy: -103.287228 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -24.467 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: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -401.496030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.496030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.643107 (E_RNA) where: Base-Base interactions energy: -270.504 where: short stacking energy: -126.489 Base-Backbone interact. energy: -0.641 local terms energy: -130.498201 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -383.225103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.225103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.368600 (E_RNA) where: Base-Base interactions energy: -263.704 where: short stacking energy: -115.934 Base-Backbone interact. energy: -0.613 local terms energy: -119.051897 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -31.653 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: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -375.112632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.112632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.426892 (E_RNA) where: Base-Base interactions energy: -246.820 where: short stacking energy: -110.699 Base-Backbone interact. energy: -0.238 local terms energy: -128.368203 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -358.341948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.341948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.646626 (E_RNA) where: Base-Base interactions energy: -235.657 where: short stacking energy: -103.845 Base-Backbone interact. energy: -0.962 local terms energy: -122.027036 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -363.908561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.908561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.167634 (E_RNA) where: Base-Base interactions energy: -257.896 where: short stacking energy: -106.000 Base-Backbone interact. energy: -0.075 local terms energy: -106.196490 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -31.721 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -351.775112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.775112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.847111 (E_RNA) where: Base-Base interactions energy: -250.362 where: short stacking energy: -110.247 Base-Backbone interact. energy: -0.610 local terms energy: -100.875652 where: bonds (distance) C4'-P energy: -9.459 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -33.148 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -347.591870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.591870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.945961 (E_RNA) where: Base-Base interactions energy: -243.422 where: short stacking energy: -105.588 Base-Backbone interact. energy: -0.238 local terms energy: -104.285753 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -33.102 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: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -339.526677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.526677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.518561 (E_RNA) where: Base-Base interactions energy: -230.903 where: short stacking energy: -99.928 Base-Backbone interact. energy: -0.419 local terms energy: -109.196111 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -28.894 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -333.348248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.348248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.410611 (E_RNA) where: Base-Base interactions energy: -230.214 where: short stacking energy: -102.245 Base-Backbone interact. energy: -0.007 local terms energy: -103.190222 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -28.159 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: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -319.104693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.104693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.619207 (E_RNA) where: Base-Base interactions energy: -215.481 where: short stacking energy: -88.240 Base-Backbone interact. energy: -1.846 local terms energy: -102.292299 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -24.925 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: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -398.122396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.122396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.353296 (E_RNA) where: Base-Base interactions energy: -269.295 where: short stacking energy: -119.799 Base-Backbone interact. energy: -0.579 local terms energy: -128.479322 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -38.020 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: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -384.680424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.680424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.914863 (E_RNA) where: Base-Base interactions energy: -262.538 where: short stacking energy: -122.257 Base-Backbone interact. energy: -1.279 local terms energy: -121.097618 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -383.737948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.737948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.782409 (E_RNA) where: Base-Base interactions energy: -257.376 where: short stacking energy: -114.784 Base-Backbone interact. energy: -0.300 local terms energy: -126.106430 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -36.262 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: 174 Temperature: 1.050000 Total energy: -370.329117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.329117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.501771 (E_RNA) where: Base-Base interactions energy: -256.303 where: short stacking energy: -115.361 Base-Backbone interact. energy: -0.003 local terms energy: -114.196472 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -33.338 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -376.924537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.924537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.079528 (E_RNA) where: Base-Base interactions energy: -250.549 where: short stacking energy: -107.339 Base-Backbone interact. energy: -0.005 local terms energy: -126.525505 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -33.813 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -352.966463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.966463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.274117 (E_RNA) where: Base-Base interactions energy: -239.777 where: short stacking energy: -108.567 Base-Backbone interact. energy: -0.294 local terms energy: -113.202937 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -32.973 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -348.780297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.780297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.272207 (E_RNA) where: Base-Base interactions energy: -242.581 where: short stacking energy: -104.530 Base-Backbone interact. energy: -0.098 local terms energy: -106.592705 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -32.374 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -351.080617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.080617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.723858 (E_RNA) where: Base-Base interactions energy: -229.310 where: short stacking energy: -106.090 Base-Backbone interact. energy: -0.008 local terms energy: -122.405756 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -35.072 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: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -329.871710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.871710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.619950 (E_RNA) where: Base-Base interactions energy: -223.527 where: short stacking energy: -95.121 Base-Backbone interact. energy: -0.105 local terms energy: -106.988493 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -28.026 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -322.714527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.714527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.938679 (E_RNA) where: Base-Base interactions energy: -221.567 where: short stacking energy: -86.618 Base-Backbone interact. energy: -0.951 local terms energy: -100.420700 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -28.618 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -394.701214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.701214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.801926 (E_RNA) where: Base-Base interactions energy: -277.042 where: short stacking energy: -120.612 Base-Backbone interact. energy: -0.762 local terms energy: -116.997869 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -389.523070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.523070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.785011 (E_RNA) where: Base-Base interactions energy: -268.656 where: short stacking energy: -121.011 Base-Backbone interact. energy: -0.881 local terms energy: -120.247595 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -376.182538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.182538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.337548 (E_RNA) where: Base-Base interactions energy: -249.381 where: short stacking energy: -117.535 Base-Backbone interact. energy: -0.098 local terms energy: -126.858458 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -377.566929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.566929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.812776 (E_RNA) where: Base-Base interactions energy: -265.756 where: short stacking energy: -116.996 Base-Backbone interact. energy: -0.085 local terms energy: -111.971883 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -32.915 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -367.060733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.060733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.151614 (E_RNA) where: Base-Base interactions energy: -238.399 where: short stacking energy: -105.686 Base-Backbone interact. energy: -0.573 local terms energy: -128.180233 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -34.822 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: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -346.486099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.486099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.873213 (E_RNA) where: Base-Base interactions energy: -237.602 where: short stacking energy: -106.875 Base-Backbone interact. energy: -0.047 local terms energy: -109.224130 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -33.397 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -350.807975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.807975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.266627 (E_RNA) where: Base-Base interactions energy: -234.744 where: short stacking energy: -99.521 Base-Backbone interact. energy: -0.165 local terms energy: -116.357047 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -345.561083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.561083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.595889 (E_RNA) where: Base-Base interactions energy: -232.521 where: short stacking energy: -102.812 Base-Backbone interact. energy: -0.154 local terms energy: -112.921392 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -313.061047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.061047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.700168 (E_RNA) where: Base-Base interactions energy: -216.124 where: short stacking energy: -93.029 Base-Backbone interact. energy: -0.505 local terms energy: -97.071649 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -23.818 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: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -320.757620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.757620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.305756 (E_RNA) where: Base-Base interactions energy: -217.592 where: short stacking energy: -94.685 Base-Backbone interact. energy: -0.133 local terms energy: -103.581557 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -13.107 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -32.359 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: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -390.128767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.128767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.284210 (E_RNA) where: Base-Base interactions energy: -258.518 where: short stacking energy: -119.252 Base-Backbone interact. energy: -0.612 local terms energy: -131.154243 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -35.841 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -390.240141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.240141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.371275 (E_RNA) where: Base-Base interactions energy: -268.237 where: short stacking energy: -124.009 Base-Backbone interact. energy: 0.437 local terms energy: -122.571780 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -36.325 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: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -373.069497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.069497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.355898 (E_RNA) where: Base-Base interactions energy: -249.811 where: short stacking energy: -113.275 Base-Backbone interact. energy: -1.551 local terms energy: -121.994309 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -32.109 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -372.416927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.416927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.499864 (E_RNA) where: Base-Base interactions energy: -247.686 where: short stacking energy: -116.485 Base-Backbone interact. energy: -0.047 local terms energy: -124.766735 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -366.118012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.118012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.296760 (E_RNA) where: Base-Base interactions energy: -241.089 where: short stacking energy: -111.597 Base-Backbone interact. energy: -0.860 local terms energy: -124.347561 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -356.532436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.532436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.643645 (E_RNA) where: Base-Base interactions energy: -240.491 where: short stacking energy: -104.612 Base-Backbone interact. energy: -0.191 local terms energy: -115.962146 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -30.497 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: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -347.114267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.114267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.353902 (E_RNA) where: Base-Base interactions energy: -243.965 where: short stacking energy: -108.890 Base-Backbone interact. energy: -0.091 local terms energy: -103.297876 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -31.227 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: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -342.521177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.521177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.827776 (E_RNA) where: Base-Base interactions energy: -237.196 where: short stacking energy: -101.652 Base-Backbone interact. energy: -0.446 local terms energy: -105.185804 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -33.867 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: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -319.662962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.662962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.858422 (E_RNA) where: Base-Base interactions energy: -227.185 where: short stacking energy: -94.862 Base-Backbone interact. energy: -0.309 local terms energy: -92.363740 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -28.984 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -318.628096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.628096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.157293 (E_RNA) where: Base-Base interactions energy: -222.160 where: short stacking energy: -86.643 Base-Backbone interact. energy: -0.612 local terms energy: -96.385581 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -24.012 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -387.101652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.101652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.251653 (E_RNA) where: Base-Base interactions energy: -267.535 where: short stacking energy: -116.967 Base-Backbone interact. energy: -0.941 local terms energy: -118.775384 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -36.067 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: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -385.778634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.778634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.969317 (E_RNA) where: Base-Base interactions energy: -269.586 where: short stacking energy: -116.587 Base-Backbone interact. energy: -0.011 local terms energy: -116.372073 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -366.979534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.979534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.334504 (E_RNA) where: Base-Base interactions energy: -251.980 where: short stacking energy: -102.571 Base-Backbone interact. energy: -0.023 local terms energy: -115.331998 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -32.920 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -360.752915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.752915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.994352 (E_RNA) where: Base-Base interactions energy: -249.808 where: short stacking energy: -118.281 Base-Backbone interact. energy: -0.255 local terms energy: -110.931329 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -32.937 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: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -352.462263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.462263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.718262 (E_RNA) where: Base-Base interactions energy: -243.586 where: short stacking energy: -101.228 Base-Backbone interact. energy: -0.971 local terms energy: -108.160898 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -28.184 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -361.766251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.766251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.897569 (E_RNA) where: Base-Base interactions energy: -249.832 where: short stacking energy: -114.145 Base-Backbone interact. energy: -0.006 local terms energy: -112.060024 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -346.668282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.668282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.713597 (E_RNA) where: Base-Base interactions energy: -245.387 where: short stacking energy: -109.380 Base-Backbone interact. energy: -0.007 local terms energy: -101.319834 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -31.506 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: 177 Temperature: 1.250000 Total energy: -357.052756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.052756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.413407 (E_RNA) where: Base-Base interactions energy: -246.184 where: short stacking energy: -112.301 Base-Backbone interact. energy: -0.764 local terms energy: -110.465452 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -35.496 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -333.914447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.914447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.141152 (E_RNA) where: Base-Base interactions energy: -223.504 where: short stacking energy: -95.750 Base-Backbone interact. energy: -0.091 local terms energy: -110.546464 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -31.488 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: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -318.636509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.636509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.914503 (E_RNA) where: Base-Base interactions energy: -228.500 where: short stacking energy: -100.006 Base-Backbone interact. energy: -0.087 local terms energy: -90.327298 where: bonds (distance) C4'-P energy: -5.028 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -33.022 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -395.301848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.301848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.610981 (E_RNA) where: Base-Base interactions energy: -271.057 where: short stacking energy: -126.183 Base-Backbone interact. energy: -0.124 local terms energy: -124.430142 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -385.378354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.378354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.643857 (E_RNA) where: Base-Base interactions energy: -260.402 where: short stacking energy: -118.359 Base-Backbone interact. energy: -0.225 local terms energy: -125.017012 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -36.978 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: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -371.813028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.813028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.885011 (E_RNA) where: Base-Base interactions energy: -245.983 where: short stacking energy: -103.037 Base-Backbone interact. energy: -0.631 local terms energy: -125.271009 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -34.448 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: 178 Temperature: 1.050000 Total energy: -372.002626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.002626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.029094 (E_RNA) where: Base-Base interactions energy: -252.139 where: short stacking energy: -108.135 Base-Backbone interact. energy: -0.006 local terms energy: -119.884390 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -31.965 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -364.303413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.303413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.570643 (E_RNA) where: Base-Base interactions energy: -255.491 where: short stacking energy: -115.147 Base-Backbone interact. energy: -0.073 local terms energy: -109.006857 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -32.874 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: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -358.995761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.995761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.699937 (E_RNA) where: Base-Base interactions energy: -248.343 where: short stacking energy: -107.499 Base-Backbone interact. energy: -0.002 local terms energy: -111.355293 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -32.096 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: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -359.889115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.889115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.030082 (E_RNA) where: Base-Base interactions energy: -250.138 where: short stacking energy: -110.409 Base-Backbone interact. energy: -0.040 local terms energy: -109.851827 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -35.375 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -350.470482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.470482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.692144 (E_RNA) where: Base-Base interactions energy: -241.296 where: short stacking energy: -103.115 Base-Backbone interact. energy: -0.699 local terms energy: -108.696671 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -31.921 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -325.859362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.859362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.075063 (E_RNA) where: Base-Base interactions energy: -225.662 where: short stacking energy: -101.735 Base-Backbone interact. energy: -0.005 local terms energy: -101.408716 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -30.503 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: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -329.222617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.222617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.541781 (E_RNA) where: Base-Base interactions energy: -228.968 where: short stacking energy: -102.732 Base-Backbone interact. energy: 0.147 local terms energy: -100.719808 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -15.332 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -392.760547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.760547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.883494 (E_RNA) where: Base-Base interactions energy: -266.838 where: short stacking energy: -119.284 Base-Backbone interact. energy: -0.048 local terms energy: -125.997118 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -35.324 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: 179 Temperature: 0.950000 Total energy: -381.700873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.700873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.833490 (E_RNA) where: Base-Base interactions energy: -261.382 where: short stacking energy: -110.499 Base-Backbone interact. energy: -0.430 local terms energy: -120.021391 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -365.358242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.358242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.459259 (E_RNA) where: Base-Base interactions energy: -250.885 where: short stacking energy: -114.901 Base-Backbone interact. energy: -0.284 local terms energy: -114.289703 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -32.981 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: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -375.946749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.946749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.399018 (E_RNA) where: Base-Base interactions energy: -250.005 where: short stacking energy: -109.393 Base-Backbone interact. energy: -0.004 local terms energy: -126.390402 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -36.490 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: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -361.224952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.224952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.302894 (E_RNA) where: Base-Base interactions energy: -238.891 where: short stacking energy: -108.538 Base-Backbone interact. energy: -0.015 local terms energy: -122.396460 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -353.818507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.818507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.943285 (E_RNA) where: Base-Base interactions energy: -249.912 where: short stacking energy: -111.367 Base-Backbone interact. energy: -0.001 local terms energy: -105.029684 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -342.618601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.618601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.762591 (E_RNA) where: Base-Base interactions energy: -237.103 where: short stacking energy: -102.250 Base-Backbone interact. energy: -0.321 local terms energy: -105.338935 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -25.703 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: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -335.238417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.238417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.619993 (E_RNA) where: Base-Base interactions energy: -229.792 where: short stacking energy: -95.425 Base-Backbone interact. energy: -0.103 local terms energy: -105.725751 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -32.651 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -338.510582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.510582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.626930 (E_RNA) where: Base-Base interactions energy: -244.453 where: short stacking energy: -108.321 Base-Backbone interact. energy: -0.024 local terms energy: -94.150202 where: bonds (distance) C4'-P energy: -8.986 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -31.039 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -287.538036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.538036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.677275 (E_RNA) where: Base-Base interactions energy: -198.438 where: short stacking energy: -84.716 Base-Backbone interact. energy: 1.038 local terms energy: -96.277438 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -26.545 Dist. restrs. and SS energy: 6.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -382.941215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.941215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.126116 (E_RNA) where: Base-Base interactions energy: -258.706 where: short stacking energy: -111.374 Base-Backbone interact. energy: -0.688 local terms energy: -123.732453 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -36.151 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: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -380.255714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.255714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.478542 (E_RNA) where: Base-Base interactions energy: -255.675 where: short stacking energy: -115.182 Base-Backbone interact. energy: 0.263 local terms energy: -125.066969 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -381.130264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.130264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.422315 (E_RNA) where: Base-Base interactions energy: -259.753 where: short stacking energy: -117.133 Base-Backbone interact. energy: -0.695 local terms energy: -120.974228 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -372.915630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.915630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.982555 (E_RNA) where: Base-Base interactions energy: -249.296 where: short stacking energy: -111.172 Base-Backbone interact. energy: -0.873 local terms energy: -122.813257 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -359.904154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.904154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.033372 (E_RNA) where: Base-Base interactions energy: -251.890 where: short stacking energy: -119.354 Base-Backbone interact. energy: -0.001 local terms energy: -108.142204 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -34.404 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: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -354.551589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.551589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.680223 (E_RNA) where: Base-Base interactions energy: -239.327 where: short stacking energy: -103.130 Base-Backbone interact. energy: -0.004 local terms energy: -115.349294 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -31.261 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -349.324152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.324152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.414967 (E_RNA) where: Base-Base interactions energy: -246.810 where: short stacking energy: -102.134 Base-Backbone interact. energy: -1.132 local terms energy: -101.472647 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -28.674 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -345.878826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.878826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.357426 (E_RNA) where: Base-Base interactions energy: -237.082 where: short stacking energy: -111.795 Base-Backbone interact. energy: 0.156 local terms energy: -109.432031 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -31.935 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -339.607833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.607833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.135932 (E_RNA) where: Base-Base interactions energy: -233.805 where: short stacking energy: -101.354 Base-Backbone interact. energy: -0.011 local terms energy: -106.320369 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -30.460 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -321.387709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.387709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.757926 (E_RNA) where: Base-Base interactions energy: -222.002 where: short stacking energy: -88.024 Base-Backbone interact. energy: -0.920 local terms energy: -98.835705 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -30.104 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: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -402.652900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.652900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.692492 (E_RNA) where: Base-Base interactions energy: -271.339 where: short stacking energy: -120.695 Base-Backbone interact. energy: -0.008 local terms energy: -131.345987 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -37.475 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -386.347229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.347229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.592591 (E_RNA) where: Base-Base interactions energy: -260.254 where: short stacking energy: -121.894 Base-Backbone interact. energy: -0.090 local terms energy: -126.247980 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -35.841 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: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -383.999793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.999793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.055595 (E_RNA) where: Base-Base interactions energy: -262.346 where: short stacking energy: -118.101 Base-Backbone interact. energy: -2.365 local terms energy: -119.344410 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -36.352 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: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -367.564386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.564386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.838858 (E_RNA) where: Base-Base interactions energy: -252.826 where: short stacking energy: -115.386 Base-Backbone interact. energy: -0.003 local terms energy: -115.010445 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -32.036 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -362.116697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.116697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.259761 (E_RNA) where: Base-Base interactions energy: -245.706 where: short stacking energy: -112.448 Base-Backbone interact. energy: -0.036 local terms energy: -116.518162 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -352.907954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.907954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.927178 (E_RNA) where: Base-Base interactions energy: -235.006 where: short stacking energy: -97.745 Base-Backbone interact. energy: -0.007 local terms energy: -117.914162 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -30.422 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: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -351.013914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.013914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.300354 (E_RNA) where: Base-Base interactions energy: -244.202 where: short stacking energy: -103.477 Base-Backbone interact. energy: -0.193 local terms energy: -106.906072 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -30.256 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: 181 Temperature: 1.250000 Total energy: -314.756310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.756310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.346936 (E_RNA) where: Base-Base interactions energy: -219.182 where: short stacking energy: -101.566 Base-Backbone interact. energy: -0.410 local terms energy: -99.754268 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -27.371 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -338.758255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.758255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.841300 (E_RNA) where: Base-Base interactions energy: -226.383 where: short stacking energy: -93.209 Base-Backbone interact. energy: -0.829 local terms energy: -111.629664 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -319.870945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.870945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.161105 (E_RNA) where: Base-Base interactions energy: -220.371 where: short stacking energy: -102.089 Base-Backbone interact. energy: -0.111 local terms energy: -99.679601 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -31.670 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: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -390.676430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.676430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.732972 (E_RNA) where: Base-Base interactions energy: -267.983 where: short stacking energy: -124.777 Base-Backbone interact. energy: -0.044 local terms energy: -122.705531 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -394.107772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.107772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.231414 (E_RNA) where: Base-Base interactions energy: -265.163 where: short stacking energy: -122.203 Base-Backbone interact. energy: -0.335 local terms energy: -128.733715 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -383.111698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.111698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.243550 (E_RNA) where: Base-Base interactions energy: -258.372 where: short stacking energy: -123.037 Base-Backbone interact. energy: -0.005 local terms energy: -124.866216 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -367.689283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.689283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.777243 (E_RNA) where: Base-Base interactions energy: -253.429 where: short stacking energy: -116.571 Base-Backbone interact. energy: -0.428 local terms energy: -113.920914 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -366.259945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.259945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.388416 (E_RNA) where: Base-Base interactions energy: -247.373 where: short stacking energy: -104.503 Base-Backbone interact. energy: -0.415 local terms energy: -118.600602 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -32.311 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: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -351.826553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.826553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.033014 (E_RNA) where: Base-Base interactions energy: -243.674 where: short stacking energy: -110.412 Base-Backbone interact. energy: -0.178 local terms energy: -108.181010 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -32.745 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: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -343.380935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.380935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.615125 (E_RNA) where: Base-Base interactions energy: -231.947 where: short stacking energy: -104.663 Base-Backbone interact. energy: -0.542 local terms energy: -111.126563 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -29.853 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -336.041956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.041956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.763274 (E_RNA) where: Base-Base interactions energy: -225.051 where: short stacking energy: -108.454 Base-Backbone interact. energy: -0.012 local terms energy: -111.699963 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -34.552 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -342.556964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.556964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.900009 (E_RNA) where: Base-Base interactions energy: -233.467 where: short stacking energy: -102.490 Base-Backbone interact. energy: 0.864 local terms energy: -110.297316 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -33.639 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: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -322.279604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.279604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.439008 (E_RNA) where: Base-Base interactions energy: -229.308 where: short stacking energy: -92.269 Base-Backbone interact. energy: -0.029 local terms energy: -93.101674 where: bonds (distance) C4'-P energy: -9.890 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -27.020 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: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -397.756668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.756668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.852080 (E_RNA) where: Base-Base interactions energy: -271.454 where: short stacking energy: -124.477 Base-Backbone interact. energy: -0.003 local terms energy: -126.395031 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -34.477 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -389.472652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.472652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.657676 (E_RNA) where: Base-Base interactions energy: -260.455 where: short stacking energy: -118.652 Base-Backbone interact. energy: -0.766 local terms energy: -128.436950 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -376.136092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.136092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.384298 (E_RNA) where: Base-Base interactions energy: -253.531 where: short stacking energy: -112.475 Base-Backbone interact. energy: -0.899 local terms energy: -121.954738 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -374.023093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.023093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.148782 (E_RNA) where: Base-Base interactions energy: -253.846 where: short stacking energy: -120.421 Base-Backbone interact. energy: -0.180 local terms energy: -120.122466 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -36.512 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: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -365.462347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.462347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.708267 (E_RNA) where: Base-Base interactions energy: -249.672 where: short stacking energy: -115.151 Base-Backbone interact. energy: -0.532 local terms energy: -115.503667 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -36.456 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -355.213926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.213926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.558962 (E_RNA) where: Base-Base interactions energy: -236.991 where: short stacking energy: -100.130 Base-Backbone interact. energy: -0.003 local terms energy: -118.565263 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -34.992 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -344.221696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.221696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.756981 (E_RNA) where: Base-Base interactions energy: -228.305 where: short stacking energy: -104.865 Base-Backbone interact. energy: -0.127 local terms energy: -116.324621 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -30.233 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -347.036481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.036481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.441172 (E_RNA) where: Base-Base interactions energy: -232.443 where: short stacking energy: -105.846 Base-Backbone interact. energy: -0.070 local terms energy: -114.927718 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -30.592 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: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -330.963187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.963187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.223625 (E_RNA) where: Base-Base interactions energy: -217.103 where: short stacking energy: -104.216 Base-Backbone interact. energy: -0.386 local terms energy: -113.734870 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -34.287 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: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -287.539993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.539993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.078311 (E_RNA) where: Base-Base interactions energy: -190.762 where: short stacking energy: -88.154 Base-Backbone interact. energy: -0.243 local terms energy: -101.073286 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -27.747 Dist. restrs. and SS energy: 4.538 (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: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -392.327674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.327674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.666248 (E_RNA) where: Base-Base interactions energy: -262.031 where: short stacking energy: -121.411 Base-Backbone interact. energy: -0.291 local terms energy: -130.344648 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -391.802261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.802261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.923065 (E_RNA) where: Base-Base interactions energy: -270.606 where: short stacking energy: -126.234 Base-Backbone interact. energy: -0.217 local terms energy: -121.099715 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -37.511 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: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -386.917777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.917777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.016564 (E_RNA) where: Base-Base interactions energy: -258.047 where: short stacking energy: -116.937 Base-Backbone interact. energy: -0.239 local terms energy: -128.730655 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -371.063940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.063940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.581836 (E_RNA) where: Base-Base interactions energy: -250.577 where: short stacking energy: -109.091 Base-Backbone interact. energy: -0.013 local terms energy: -120.991602 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -366.117195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.117195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.331269 (E_RNA) where: Base-Base interactions energy: -253.073 where: short stacking energy: -113.040 Base-Backbone interact. energy: -0.003 local terms energy: -113.255814 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -366.864768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.864768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.495441 (E_RNA) where: Base-Base interactions energy: -247.230 where: short stacking energy: -112.358 Base-Backbone interact. energy: -0.773 local terms energy: -119.491922 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -347.589147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.589147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.303928 (E_RNA) where: Base-Base interactions energy: -240.613 where: short stacking energy: -104.035 Base-Backbone interact. energy: -0.107 local terms energy: -107.584492 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -32.652 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: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -343.987745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.987745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.122228 (E_RNA) where: Base-Base interactions energy: -226.741 where: short stacking energy: -104.751 Base-Backbone interact. energy: -0.053 local terms energy: -117.328089 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -32.565 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -325.933796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.933796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.414553 (E_RNA) where: Base-Base interactions energy: -225.428 where: short stacking energy: -100.968 Base-Backbone interact. energy: 2.144 local terms energy: -103.130685 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -30.733 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -307.656674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.656674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.893053 (E_RNA) where: Base-Base interactions energy: -217.681 where: short stacking energy: -91.435 Base-Backbone interact. energy: -0.036 local terms energy: -90.175505 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -22.932 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -393.405202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.405202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.422638 (E_RNA) where: Base-Base interactions energy: -264.243 where: short stacking energy: -116.311 Base-Backbone interact. energy: -0.010 local terms energy: -129.169322 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -377.784363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.784363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.180281 (E_RNA) where: Base-Base interactions energy: -261.684 where: short stacking energy: -113.072 Base-Backbone interact. energy: -0.209 local terms energy: -116.287248 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -30.492 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -378.429603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.429603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.753320 (E_RNA) where: Base-Base interactions energy: -249.661 where: short stacking energy: -109.694 Base-Backbone interact. energy: 0.966 local terms energy: -130.058742 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -35.453 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: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -371.692379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.692379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.056295 (E_RNA) where: Base-Base interactions energy: -244.116 where: short stacking energy: -114.509 Base-Backbone interact. energy: -0.084 local terms energy: -127.855972 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -30.278 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: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -353.888409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.888409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.209114 (E_RNA) where: Base-Base interactions energy: -243.110 where: short stacking energy: -104.601 Base-Backbone interact. energy: -0.121 local terms energy: -110.978230 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -31.881 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -351.604590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.604590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.967167 (E_RNA) where: Base-Base interactions energy: -231.672 where: short stacking energy: -103.690 Base-Backbone interact. energy: -0.582 local terms energy: -119.713816 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -353.579768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.579768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.748334 (E_RNA) where: Base-Base interactions energy: -235.811 where: short stacking energy: -110.285 Base-Backbone interact. energy: -0.023 local terms energy: -117.915055 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -30.558 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -335.297884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.297884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.980920 (E_RNA) where: Base-Base interactions energy: -227.032 where: short stacking energy: -102.611 Base-Backbone interact. energy: -0.788 local terms energy: -108.160495 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -315.542998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.542998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.913294 (E_RNA) where: Base-Base interactions energy: -223.591 where: short stacking energy: -97.830 Base-Backbone interact. energy: 0.306 local terms energy: -92.627675 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -34.130 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: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -299.673933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.673933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.249518 (E_RNA) where: Base-Base interactions energy: -199.648 where: short stacking energy: -81.518 Base-Backbone interact. energy: -0.818 local terms energy: -99.784115 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -22.918 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: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -396.550248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.550248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.550248 (E_RNA) where: Base-Base interactions energy: -265.582 where: short stacking energy: -123.487 Base-Backbone interact. energy: -0.024 local terms energy: -130.944395 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -398.747749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.747749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.806988 (E_RNA) where: Base-Base interactions energy: -274.387 where: short stacking energy: -115.228 Base-Backbone interact. energy: -0.000 local terms energy: -124.419421 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -35.544 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: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -377.424770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.424770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.505217 (E_RNA) where: Base-Base interactions energy: -252.014 where: short stacking energy: -113.349 Base-Backbone interact. energy: -0.636 local terms energy: -124.855077 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -32.960 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -385.660805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.660805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.793893 (E_RNA) where: Base-Base interactions energy: -272.160 where: short stacking energy: -116.533 Base-Backbone interact. energy: 0.254 local terms energy: -113.887334 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -31.990 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -373.116968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.116968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.146819 (E_RNA) where: Base-Base interactions energy: -257.655 where: short stacking energy: -120.782 Base-Backbone interact. energy: -0.003 local terms energy: -115.488868 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -362.658888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.658888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.860972 (E_RNA) where: Base-Base interactions energy: -249.747 where: short stacking energy: -109.750 Base-Backbone interact. energy: -0.289 local terms energy: -112.825022 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -31.633 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -344.409354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.409354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.563297 (E_RNA) where: Base-Base interactions energy: -247.977 where: short stacking energy: -106.971 Base-Backbone interact. energy: -0.611 local terms energy: -95.974772 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -12.771 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -31.466 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: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -337.660731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.660731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.951644 (E_RNA) where: Base-Base interactions energy: -231.902 where: short stacking energy: -96.077 Base-Backbone interact. energy: -0.332 local terms energy: -105.718058 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -28.501 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: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -314.849424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.849424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.508290 (E_RNA) where: Base-Base interactions energy: -214.238 where: short stacking energy: -90.691 Base-Backbone interact. energy: -0.153 local terms energy: -101.116672 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -33.331 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -323.214030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.214030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.350576 (E_RNA) where: Base-Base interactions energy: -220.690 where: short stacking energy: -95.106 Base-Backbone interact. energy: -0.587 local terms energy: -102.073226 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -27.650 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -398.516483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.516483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.541741 (E_RNA) where: Base-Base interactions energy: -276.058 where: short stacking energy: -121.479 Base-Backbone interact. energy: -0.303 local terms energy: -122.180794 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -390.954813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.954813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.347726 (E_RNA) where: Base-Base interactions energy: -261.156 where: short stacking energy: -120.721 Base-Backbone interact. energy: -0.214 local terms energy: -129.977947 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -379.164696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.164696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.311809 (E_RNA) where: Base-Base interactions energy: -261.829 where: short stacking energy: -119.322 Base-Backbone interact. energy: -0.078 local terms energy: -117.405382 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -34.242 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -374.543578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.543578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.745813 (E_RNA) where: Base-Base interactions energy: -256.577 where: short stacking energy: -113.702 Base-Backbone interact. energy: -0.225 local terms energy: -117.943584 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -34.416 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -360.098573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.098573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.358653 (E_RNA) where: Base-Base interactions energy: -240.779 where: short stacking energy: -108.837 Base-Backbone interact. energy: -0.007 local terms energy: -119.573564 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -34.124 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: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -355.241026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.241026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.470040 (E_RNA) where: Base-Base interactions energy: -239.893 where: short stacking energy: -101.801 Base-Backbone interact. energy: -0.615 local terms energy: -114.961893 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -36.046 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: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -359.273751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.273751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.641767 (E_RNA) where: Base-Base interactions energy: -248.389 where: short stacking energy: -106.280 Base-Backbone interact. energy: 0.371 local terms energy: -111.623649 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -317.926146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.926146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.193673 (E_RNA) where: Base-Base interactions energy: -218.410 where: short stacking energy: -95.519 Base-Backbone interact. energy: -0.002 local terms energy: -99.781682 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -32.484 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: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -326.201200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.201200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.272630 (E_RNA) where: Base-Base interactions energy: -230.921 where: short stacking energy: -92.900 Base-Backbone interact. energy: -0.496 local terms energy: -94.855521 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -29.113 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: 187 Temperature: 1.350000 Total energy: -332.315135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.315135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.902184 (E_RNA) where: Base-Base interactions energy: -221.982 where: short stacking energy: -91.641 Base-Backbone interact. energy: -0.041 local terms energy: -110.878557 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -29.957 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: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -387.885420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.885420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.015689 (E_RNA) where: Base-Base interactions energy: -268.027 where: short stacking energy: -120.596 Base-Backbone interact. energy: -0.002 local terms energy: -119.986785 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -38.199 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: 188 Temperature: 0.950000 Total energy: -381.211983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.211983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.391614 (E_RNA) where: Base-Base interactions energy: -253.361 where: short stacking energy: -110.268 Base-Backbone interact. energy: -0.489 local terms energy: -127.542000 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -376.530051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.530051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.557014 (E_RNA) where: Base-Base interactions energy: -256.659 where: short stacking energy: -113.984 Base-Backbone interact. energy: -0.501 local terms energy: -119.396342 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -372.250918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.250918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.468529 (E_RNA) where: Base-Base interactions energy: -258.358 where: short stacking energy: -110.285 Base-Backbone interact. energy: -0.006 local terms energy: -114.104655 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -30.903 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -361.387633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.387633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.441999 (E_RNA) where: Base-Base interactions energy: -249.366 where: short stacking energy: -110.352 Base-Backbone interact. energy: -0.016 local terms energy: -112.060499 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -34.924 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -344.896590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.896590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.000851 (E_RNA) where: Base-Base interactions energy: -236.075 where: short stacking energy: -105.939 Base-Backbone interact. energy: -0.167 local terms energy: -108.758634 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -30.312 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: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -386.428954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.428954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.533349 (E_RNA) where: Base-Base interactions energy: -259.694 where: short stacking energy: -121.557 Base-Backbone interact. energy: -0.384 local terms energy: -126.455296 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -317.123375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.123375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.349615 (E_RNA) where: Base-Base interactions energy: -210.025 where: short stacking energy: -79.779 Base-Backbone interact. energy: -0.630 local terms energy: -106.694303 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -333.282739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.282739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.499558 (E_RNA) where: Base-Base interactions energy: -228.542 where: short stacking energy: -101.424 Base-Backbone interact. energy: 0.573 local terms energy: -105.530613 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -27.615 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -321.567848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.567848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.768372 (E_RNA) where: Base-Base interactions energy: -220.414 where: short stacking energy: -91.809 Base-Backbone interact. energy: -0.099 local terms energy: -101.255660 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -26.422 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: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -390.280181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.280181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.430560 (E_RNA) where: Base-Base interactions energy: -264.831 where: short stacking energy: -127.872 Base-Backbone interact. energy: -0.356 local terms energy: -125.243512 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -389.168998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.168998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.325148 (E_RNA) where: Base-Base interactions energy: -263.310 where: short stacking energy: -114.644 Base-Backbone interact. energy: 0.414 local terms energy: -126.429422 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -383.075997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.075997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.174398 (E_RNA) where: Base-Base interactions energy: -264.966 where: short stacking energy: -116.002 Base-Backbone interact. energy: -0.787 local terms energy: -117.421544 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -36.213 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: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -372.559714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.559714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.687339 (E_RNA) where: Base-Base interactions energy: -259.173 where: short stacking energy: -114.044 Base-Backbone interact. energy: -0.563 local terms energy: -112.951627 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -36.821 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: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -357.649697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.649697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.729744 (E_RNA) where: Base-Base interactions energy: -244.656 where: short stacking energy: -106.741 Base-Backbone interact. energy: -0.151 local terms energy: -112.922929 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -33.463 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: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -357.209034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.209034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.537360 (E_RNA) where: Base-Base interactions energy: -250.494 where: short stacking energy: -117.489 Base-Backbone interact. energy: -0.302 local terms energy: -106.740945 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -345.412389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.412389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.735472 (E_RNA) where: Base-Base interactions energy: -229.132 where: short stacking energy: -103.605 Base-Backbone interact. energy: 0.954 local terms energy: -117.557256 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -30.593 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -340.473458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.473458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.164682 (E_RNA) where: Base-Base interactions energy: -232.439 where: short stacking energy: -112.657 Base-Backbone interact. energy: -0.138 local terms energy: -108.587233 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -34.130 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: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -338.766561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.766561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.951059 (E_RNA) where: Base-Base interactions energy: -232.232 where: short stacking energy: -99.848 Base-Backbone interact. energy: -0.166 local terms energy: -106.552977 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -31.605 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: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -322.000005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.000005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.099449 (E_RNA) where: Base-Base interactions energy: -224.672 where: short stacking energy: -93.881 Base-Backbone interact. energy: -0.479 local terms energy: -96.947862 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -28.515 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -401.784409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.784409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.852157 (E_RNA) where: Base-Base interactions energy: -276.522 where: short stacking energy: -119.633 Base-Backbone interact. energy: -1.342 local terms energy: -123.988460 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -37.812 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: 190 Temperature: 0.950000 Total energy: -378.049619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.049619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.183168 (E_RNA) where: Base-Base interactions energy: -256.627 where: short stacking energy: -115.053 Base-Backbone interact. energy: -0.011 local terms energy: -121.545364 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -378.143968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.143968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.322662 (E_RNA) where: Base-Base interactions energy: -259.538 where: short stacking energy: -116.015 Base-Backbone interact. energy: -0.071 local terms energy: -118.712993 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -34.204 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: 190 Temperature: 1.050000 Total energy: -372.443815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.443815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.885639 (E_RNA) where: Base-Base interactions energy: -255.028 where: short stacking energy: -114.064 Base-Backbone interact. energy: -1.205 local terms energy: -116.652529 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -33.416 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: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -362.176953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.176953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.453978 (E_RNA) where: Base-Base interactions energy: -240.560 where: short stacking energy: -116.689 Base-Backbone interact. energy: -0.415 local terms energy: -121.479058 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -36.290 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: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -350.241820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.241820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.838898 (E_RNA) where: Base-Base interactions energy: -242.068 where: short stacking energy: -109.421 Base-Backbone interact. energy: -0.211 local terms energy: -108.560079 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -345.877242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.877242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.105723 (E_RNA) where: Base-Base interactions energy: -232.794 where: short stacking energy: -101.243 Base-Backbone interact. energy: -0.027 local terms energy: -113.284201 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -34.260 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -344.281436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.281436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.434753 (E_RNA) where: Base-Base interactions energy: -243.492 where: short stacking energy: -108.210 Base-Backbone interact. energy: -0.321 local terms energy: -100.622238 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -9.650 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -35.896 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: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -324.707678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.707678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.235405 (E_RNA) where: Base-Base interactions energy: -226.924 where: short stacking energy: -105.450 Base-Backbone interact. energy: -0.002 local terms energy: -99.310263 where: bonds (distance) C4'-P energy: -12.630 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -33.475 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -332.371693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.371693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.820709 (E_RNA) where: Base-Base interactions energy: -221.725 where: short stacking energy: -98.398 Base-Backbone interact. energy: -0.680 local terms energy: -110.415963 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -30.986 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: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -398.710386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.710386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.771446 (E_RNA) where: Base-Base interactions energy: -272.420 where: short stacking energy: -124.831 Base-Backbone interact. energy: -0.035 local terms energy: -126.316523 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -375.357515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.357515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.390114 (E_RNA) where: Base-Base interactions energy: -262.522 where: short stacking energy: -114.893 Base-Backbone interact. energy: -0.001 local terms energy: -112.867233 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -382.584069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.584069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.043160 (E_RNA) where: Base-Base interactions energy: -252.029 where: short stacking energy: -115.164 Base-Backbone interact. energy: -0.063 local terms energy: -130.950943 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -35.060 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: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -368.112105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.112105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.376691 (E_RNA) where: Base-Base interactions energy: -250.642 where: short stacking energy: -117.669 Base-Backbone interact. energy: -0.002 local terms energy: -117.732982 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -375.550984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.550984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.687415 (E_RNA) where: Base-Base interactions energy: -247.947 where: short stacking energy: -116.509 Base-Backbone interact. energy: -0.002 local terms energy: -127.738566 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -352.087322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.087322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.156613 (E_RNA) where: Base-Base interactions energy: -239.419 where: short stacking energy: -104.796 Base-Backbone interact. energy: -0.198 local terms energy: -112.539499 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -29.582 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -350.786694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.786694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.832370 (E_RNA) where: Base-Base interactions energy: -245.100 where: short stacking energy: -106.339 Base-Backbone interact. energy: -0.003 local terms energy: -105.729314 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -29.322 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: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -333.918889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.918889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.168060 (E_RNA) where: Base-Base interactions energy: -215.979 where: short stacking energy: -95.301 Base-Backbone interact. energy: -0.216 local terms energy: -117.973074 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -34.015 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -340.732288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.732288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.220498 (E_RNA) where: Base-Base interactions energy: -222.393 where: short stacking energy: -96.344 Base-Backbone interact. energy: -0.303 local terms energy: -118.524848 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -32.151 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -311.322304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.322304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.694440 (E_RNA) where: Base-Base interactions energy: -211.286 where: short stacking energy: -98.218 Base-Backbone interact. energy: -0.809 local terms energy: -99.599988 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -27.586 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -383.666112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.666112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.821978 (E_RNA) where: Base-Base interactions energy: -261.009 where: short stacking energy: -113.002 Base-Backbone interact. energy: -2.479 local terms energy: -120.334194 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -37.359 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: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -390.965509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.965509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.062816 (E_RNA) where: Base-Base interactions energy: -270.691 where: short stacking energy: -116.890 Base-Backbone interact. energy: -1.029 local terms energy: -119.342377 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -381.030473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.030473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.125109 (E_RNA) where: Base-Base interactions energy: -266.543 where: short stacking energy: -122.978 Base-Backbone interact. energy: -0.555 local terms energy: -114.026617 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -35.682 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: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -368.904421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.904421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.140746 (E_RNA) where: Base-Base interactions energy: -253.666 where: short stacking energy: -113.006 Base-Backbone interact. energy: -0.279 local terms energy: -115.195001 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -35.542 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: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -363.489667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.489667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.692857 (E_RNA) where: Base-Base interactions energy: -252.682 where: short stacking energy: -106.191 Base-Backbone interact. energy: -0.065 local terms energy: -110.945517 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -33.102 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: 192 Temperature: 1.150000 Total energy: -359.993578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.993578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.081440 (E_RNA) where: Base-Base interactions energy: -245.493 where: short stacking energy: -106.625 Base-Backbone interact. energy: -0.005 local terms energy: -114.584105 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -30.728 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -339.296011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.296011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.637888 (E_RNA) where: Base-Base interactions energy: -224.358 where: short stacking energy: -103.736 Base-Backbone interact. energy: -0.190 local terms energy: -115.089250 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -30.470 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -337.550013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.550013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.718576 (E_RNA) where: Base-Base interactions energy: -235.174 where: short stacking energy: -102.768 Base-Backbone interact. energy: -0.423 local terms energy: -102.121372 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -29.705 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -334.688838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.688838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.835436 (E_RNA) where: Base-Base interactions energy: -234.967 where: short stacking energy: -104.537 Base-Backbone interact. energy: -0.375 local terms energy: -99.493227 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -11.610 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -28.605 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -313.735093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.735093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.693971 (E_RNA) where: Base-Base interactions energy: -224.614 where: short stacking energy: -99.137 Base-Backbone interact. energy: -0.148 local terms energy: -89.931740 where: bonds (distance) C4'-P energy: -12.382 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -28.028 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -394.910564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.910564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.003747 (E_RNA) where: Base-Base interactions energy: -270.250 where: short stacking energy: -123.943 Base-Backbone interact. energy: 0.397 local terms energy: -125.150928 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -36.542 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: 193 Temperature: 0.950000 Total energy: -380.139444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.139444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.323629 (E_RNA) where: Base-Base interactions energy: -250.899 where: short stacking energy: -117.954 Base-Backbone interact. energy: -0.039 local terms energy: -129.385967 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -35.651 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: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -378.630363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.630363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.174700 (E_RNA) where: Base-Base interactions energy: -264.110 where: short stacking energy: -118.103 Base-Backbone interact. energy: -0.062 local terms energy: -115.003125 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -370.160891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.160891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.460511 (E_RNA) where: Base-Base interactions energy: -256.928 where: short stacking energy: -112.497 Base-Backbone interact. energy: -0.107 local terms energy: -113.425391 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -31.375 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -364.471438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.471438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.741472 (E_RNA) where: Base-Base interactions energy: -241.679 where: short stacking energy: -107.127 Base-Backbone interact. energy: -0.015 local terms energy: -123.047705 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -35.727 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -365.205875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.205875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.508278 (E_RNA) where: Base-Base interactions energy: -247.661 where: short stacking energy: -109.860 Base-Backbone interact. energy: -0.001 local terms energy: -117.845514 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -348.277440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.277440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.428841 (E_RNA) where: Base-Base interactions energy: -225.264 where: short stacking energy: -98.803 Base-Backbone interact. energy: -0.004 local terms energy: -123.160760 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -34.783 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -343.486411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.486411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.626893 (E_RNA) where: Base-Base interactions energy: -233.420 where: short stacking energy: -108.815 Base-Backbone interact. energy: -0.322 local terms energy: -109.885237 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -31.918 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: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -332.822948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.822948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.995482 (E_RNA) where: Base-Base interactions energy: -229.407 where: short stacking energy: -97.600 Base-Backbone interact. energy: -0.030 local terms energy: -103.558973 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -32.090 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -326.520368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.520368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.697601 (E_RNA) where: Base-Base interactions energy: -227.919 where: short stacking energy: -91.739 Base-Backbone interact. energy: -0.592 local terms energy: -98.186034 where: bonds (distance) C4'-P energy: -11.354 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -31.156 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -391.499119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.499119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.804200 (E_RNA) where: Base-Base interactions energy: -273.681 where: short stacking energy: -119.206 Base-Backbone interact. energy: -0.378 local terms energy: -117.745303 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -32.143 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: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -401.873885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.873885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.930499 (E_RNA) where: Base-Base interactions energy: -273.460 where: short stacking energy: -125.215 Base-Backbone interact. energy: -0.043 local terms energy: -128.427479 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -377.236110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.236110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.499798 (E_RNA) where: Base-Base interactions energy: -263.615 where: short stacking energy: -118.305 Base-Backbone interact. energy: -0.000 local terms energy: -113.884099 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -36.624 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: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -372.104811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.104811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.283215 (E_RNA) where: Base-Base interactions energy: -255.147 where: short stacking energy: -116.792 Base-Backbone interact. energy: -0.035 local terms energy: -117.101046 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -35.596 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: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -363.469013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.469013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.012752 (E_RNA) where: Base-Base interactions energy: -247.524 where: short stacking energy: -110.569 Base-Backbone interact. energy: -0.061 local terms energy: -116.428212 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -33.335 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -354.488883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.488883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.710529 (E_RNA) where: Base-Base interactions energy: -246.626 where: short stacking energy: -111.472 Base-Backbone interact. energy: -0.352 local terms energy: -107.732213 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -30.988 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -343.131469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.131469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.422089 (E_RNA) where: Base-Base interactions energy: -242.329 where: short stacking energy: -106.500 Base-Backbone interact. energy: -0.201 local terms energy: -100.892417 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -29.365 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -350.097090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.097090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.369700 (E_RNA) where: Base-Base interactions energy: -245.843 where: short stacking energy: -107.667 Base-Backbone interact. energy: -0.023 local terms energy: -104.502919 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -11.117 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -348.662262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.662262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.901331 (E_RNA) where: Base-Base interactions energy: -244.072 where: short stacking energy: -106.578 Base-Backbone interact. energy: -0.037 local terms energy: -104.792873 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -29.218 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: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -309.492530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.492530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.909058 (E_RNA) where: Base-Base interactions energy: -216.314 where: short stacking energy: -82.717 Base-Backbone interact. energy: -0.026 local terms energy: -93.569389 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -23.910 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -391.259864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.259864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.349192 (E_RNA) where: Base-Base interactions energy: -267.712 where: short stacking energy: -120.714 Base-Backbone interact. energy: -0.588 local terms energy: -123.049211 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -36.898 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: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -392.417701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.417701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.427897 (E_RNA) where: Base-Base interactions energy: -260.496 where: short stacking energy: -118.077 Base-Backbone interact. energy: -0.611 local terms energy: -131.321256 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -37.265 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: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -390.468721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.468721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.482000 (E_RNA) where: Base-Base interactions energy: -269.119 where: short stacking energy: -124.802 Base-Backbone interact. energy: -0.083 local terms energy: -121.279481 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -33.984 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -372.024502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.024502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.189505 (E_RNA) where: Base-Base interactions energy: -259.398 where: short stacking energy: -117.192 Base-Backbone interact. energy: -0.895 local terms energy: -111.896446 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -32.464 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: 195 Temperature: 1.100000 Total energy: -369.949439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.949439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.153426 (E_RNA) where: Base-Base interactions energy: -251.306 where: short stacking energy: -111.239 Base-Backbone interact. energy: -0.139 local terms energy: -118.708751 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -34.011 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -355.686574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.686574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.000923 (E_RNA) where: Base-Base interactions energy: -246.887 where: short stacking energy: -110.475 Base-Backbone interact. energy: -0.410 local terms energy: -108.704092 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -30.447 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: 195 Temperature: 1.200000 Total energy: -345.758600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.758600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.301500 (E_RNA) where: Base-Base interactions energy: -229.203 where: short stacking energy: -97.793 Base-Backbone interact. energy: 0.151 local terms energy: -117.249811 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -343.118544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.118544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.790740 (E_RNA) where: Base-Base interactions energy: -231.539 where: short stacking energy: -105.561 Base-Backbone interact. energy: -0.024 local terms energy: -112.227732 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -33.429 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -332.583316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.583316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.884791 (E_RNA) where: Base-Base interactions energy: -226.669 where: short stacking energy: -94.362 Base-Backbone interact. energy: 0.230 local terms energy: -106.446002 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -31.461 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: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -322.280078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.280078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.500032 (E_RNA) where: Base-Base interactions energy: -227.546 where: short stacking energy: -94.197 Base-Backbone interact. energy: -0.580 local terms energy: -94.373886 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -13.885 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -29.408 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: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -399.900061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.900061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.009435 (E_RNA) where: Base-Base interactions energy: -270.743 where: short stacking energy: -122.227 Base-Backbone interact. energy: -0.913 local terms energy: -128.353557 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -388.445638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.445638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.681493 (E_RNA) where: Base-Base interactions energy: -273.350 where: short stacking energy: -119.824 Base-Backbone interact. energy: -0.130 local terms energy: -115.201399 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -375.959654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.959654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.093730 (E_RNA) where: Base-Base interactions energy: -257.935 where: short stacking energy: -114.560 Base-Backbone interact. energy: -0.232 local terms energy: -117.926543 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -366.687510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.687510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.190062 (E_RNA) where: Base-Base interactions energy: -248.823 where: short stacking energy: -106.973 Base-Backbone interact. energy: 1.444 local terms energy: -119.811080 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -33.379 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -365.548064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.548064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.693658 (E_RNA) where: Base-Base interactions energy: -250.522 where: short stacking energy: -109.537 Base-Backbone interact. energy: -0.620 local terms energy: -114.552411 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -35.061 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: 196 Temperature: 1.150000 Total energy: -360.336027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.336027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.428856 (E_RNA) where: Base-Base interactions energy: -241.834 where: short stacking energy: -106.187 Base-Backbone interact. energy: -0.039 local terms energy: -118.556565 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -27.937 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -347.462548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.462548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.601578 (E_RNA) where: Base-Base interactions energy: -222.570 where: short stacking energy: -104.676 Base-Backbone interact. energy: -0.723 local terms energy: -124.308815 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -33.634 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: 196 Temperature: 1.250000 Total energy: -343.873857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.873857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.023783 (E_RNA) where: Base-Base interactions energy: -235.695 where: short stacking energy: -102.420 Base-Backbone interact. energy: -0.342 local terms energy: -107.987103 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -31.190 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -325.515820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.515820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.860154 (E_RNA) where: Base-Base interactions energy: -222.911 where: short stacking energy: -92.020 Base-Backbone interact. energy: -0.003 local terms energy: -102.946160 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -29.392 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -333.234628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.234628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.391005 (E_RNA) where: Base-Base interactions energy: -217.740 where: short stacking energy: -86.895 Base-Backbone interact. energy: 1.237 local terms energy: -116.888169 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -28.296 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: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -396.563876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.563876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.608199 (E_RNA) where: Base-Base interactions energy: -266.353 where: short stacking energy: -115.171 Base-Backbone interact. energy: -0.053 local terms energy: -130.202959 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -387.213710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.213710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.485060 (E_RNA) where: Base-Base interactions energy: -260.397 where: short stacking energy: -121.290 Base-Backbone interact. energy: -0.025 local terms energy: -127.063449 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -38.553 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: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -377.604099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.604099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.767221 (E_RNA) where: Base-Base interactions energy: -261.886 where: short stacking energy: -116.553 Base-Backbone interact. energy: -0.486 local terms energy: -115.395287 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -36.650 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: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -369.030961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.030961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.150201 (E_RNA) where: Base-Base interactions energy: -246.871 where: short stacking energy: -109.229 Base-Backbone interact. energy: 1.627 local terms energy: -123.906569 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -33.980 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -358.845204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.845204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.101804 (E_RNA) where: Base-Base interactions energy: -246.062 where: short stacking energy: -103.479 Base-Backbone interact. energy: 1.048 local terms energy: -114.087506 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -30.408 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: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -354.126872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.126872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.186146 (E_RNA) where: Base-Base interactions energy: -237.736 where: short stacking energy: -107.096 Base-Backbone interact. energy: 0.192 local terms energy: -116.641354 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -356.735728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.735728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.017007 (E_RNA) where: Base-Base interactions energy: -247.014 where: short stacking energy: -108.379 Base-Backbone interact. energy: -0.006 local terms energy: -109.997163 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -31.421 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -332.592776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.592776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.809197 (E_RNA) where: Base-Base interactions energy: -230.332 where: short stacking energy: -97.320 Base-Backbone interact. energy: 0.463 local terms energy: -102.939917 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -29.261 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: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -338.074894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.074894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.152366 (E_RNA) where: Base-Base interactions energy: -237.517 where: short stacking energy: -99.029 Base-Backbone interact. energy: -0.333 local terms energy: -100.302893 where: bonds (distance) C4'-P energy: -6.811 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -28.479 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -319.358847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.358847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.471740 (E_RNA) where: Base-Base interactions energy: -209.700 where: short stacking energy: -91.461 Base-Backbone interact. energy: -0.059 local terms energy: -109.713221 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -28.376 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: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -395.914592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.914592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.997910 (E_RNA) where: Base-Base interactions energy: -271.506 where: short stacking energy: -122.104 Base-Backbone interact. energy: 0.841 local terms energy: -125.332926 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -34.115 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -382.999671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.999671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.768156 (E_RNA) where: Base-Base interactions energy: -253.158 where: short stacking energy: -116.361 Base-Backbone interact. energy: -0.578 local terms energy: -130.031944 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -37.444 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: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -380.661766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.661766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.661766 (E_RNA) where: Base-Base interactions energy: -264.462 where: short stacking energy: -109.161 Base-Backbone interact. energy: -0.635 local terms energy: -115.565145 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -378.040863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.040863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.430776 (E_RNA) where: Base-Base interactions energy: -262.471 where: short stacking energy: -121.206 Base-Backbone interact. energy: -0.281 local terms energy: -115.678532 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -361.012950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.012950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.189472 (E_RNA) where: Base-Base interactions energy: -253.044 where: short stacking energy: -113.213 Base-Backbone interact. energy: 0.148 local terms energy: -108.294220 where: bonds (distance) C4'-P energy: -12.171 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -32.322 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: 198 Temperature: 1.150000 Total energy: -354.909113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.909113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.162196 (E_RNA) where: Base-Base interactions energy: -248.117 where: short stacking energy: -102.789 Base-Backbone interact. energy: -0.029 local terms energy: -107.016258 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -29.472 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -349.188612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.188612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.412060 (E_RNA) where: Base-Base interactions energy: -232.967 where: short stacking energy: -101.212 Base-Backbone interact. energy: -0.196 local terms energy: -116.248745 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -32.465 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -334.249083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.249083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.514788 (E_RNA) where: Base-Base interactions energy: -229.762 where: short stacking energy: -97.036 Base-Backbone interact. energy: -0.130 local terms energy: -104.622970 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -12.154 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -25.239 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -327.121799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.121799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.515462 (E_RNA) where: Base-Base interactions energy: -223.263 where: short stacking energy: -88.130 Base-Backbone interact. energy: -0.097 local terms energy: -104.154784 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -33.232 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -335.606310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.606310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.643518 (E_RNA) where: Base-Base interactions energy: -229.743 where: short stacking energy: -102.178 Base-Backbone interact. energy: -0.120 local terms energy: -105.780797 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -33.370 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: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -391.197609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.197609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.303712 (E_RNA) where: Base-Base interactions energy: -264.293 where: short stacking energy: -116.118 Base-Backbone interact. energy: -0.000 local terms energy: -127.010817 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -31.828 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -384.622562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.622562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.801577 (E_RNA) where: Base-Base interactions energy: -266.366 where: short stacking energy: -116.020 Base-Backbone interact. energy: -0.114 local terms energy: -118.322063 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -35.040 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: 199 Temperature: 1.000000 Total energy: -386.883276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.883276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.992643 (E_RNA) where: Base-Base interactions energy: -259.356 where: short stacking energy: -117.185 Base-Backbone interact. energy: -0.869 local terms energy: -126.766935 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -33.305 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: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -364.170856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.170856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.320197 (E_RNA) where: Base-Base interactions energy: -246.815 where: short stacking energy: -114.750 Base-Backbone interact. energy: -0.106 local terms energy: -117.398411 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -34.492 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: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -370.116710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.116710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.249195 (E_RNA) where: Base-Base interactions energy: -249.169 where: short stacking energy: -113.656 Base-Backbone interact. energy: -0.023 local terms energy: -121.057331 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -32.945 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: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -355.770234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.770234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.839670 (E_RNA) where: Base-Base interactions energy: -247.097 where: short stacking energy: -110.605 Base-Backbone interact. energy: 0.441 local terms energy: -109.183765 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -10.673 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -36.684 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: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -331.927346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.927346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.338720 (E_RNA) where: Base-Base interactions energy: -235.154 where: short stacking energy: -107.044 Base-Backbone interact. energy: -0.265 local terms energy: -96.919576 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -29.541 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: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -344.835485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.835485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.148280 (E_RNA) where: Base-Base interactions energy: -228.703 where: short stacking energy: -98.331 Base-Backbone interact. energy: -0.499 local terms energy: -115.946397 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -33.991 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: 199 Temperature: 1.300000 Total energy: -326.079989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.079989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.268482 (E_RNA) where: Base-Base interactions energy: -231.235 where: short stacking energy: -103.402 Base-Backbone interact. energy: -0.027 local terms energy: -95.006782 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -28.040 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: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -323.490809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.490809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.596407 (E_RNA) where: Base-Base interactions energy: -219.534 where: short stacking energy: -95.876 Base-Backbone interact. energy: -0.399 local terms energy: -103.662882 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -29.523 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -402.753716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.753716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.048433 (E_RNA) where: Base-Base interactions energy: -274.175 where: short stacking energy: -125.197 Base-Backbone interact. energy: -0.693 local terms energy: -128.180392 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -388.690924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.690924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.756455 (E_RNA) where: Base-Base interactions energy: -259.666 where: short stacking energy: -118.349 Base-Backbone interact. energy: -0.019 local terms energy: -129.070839 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -37.012 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: 200 Temperature: 1.000000 Total energy: -374.561700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.561700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.668973 (E_RNA) where: Base-Base interactions energy: -255.573 where: short stacking energy: -115.478 Base-Backbone interact. energy: -0.307 local terms energy: -118.788560 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -34.501 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -367.141487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.141487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.488722 (E_RNA) where: Base-Base interactions energy: -250.500 where: short stacking energy: -105.138 Base-Backbone interact. energy: -0.111 local terms energy: -116.878016 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -30.897 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -362.079108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.079108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.396901 (E_RNA) where: Base-Base interactions energy: -247.395 where: short stacking energy: -112.274 Base-Backbone interact. energy: -0.071 local terms energy: -114.931290 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -32.430 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -349.679156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.679156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.077103 (E_RNA) where: Base-Base interactions energy: -236.055 where: short stacking energy: -107.407 Base-Backbone interact. energy: -0.189 local terms energy: -113.833467 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -28.920 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -353.532128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.532128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.535096 (E_RNA) where: Base-Base interactions energy: -241.340 where: short stacking energy: -107.034 Base-Backbone interact. energy: -0.029 local terms energy: -112.165982 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -327.637101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.637101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.768325 (E_RNA) where: Base-Base interactions energy: -230.942 where: short stacking energy: -96.719 Base-Backbone interact. energy: -0.145 local terms energy: -96.681692 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -13.164 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -27.084 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -334.603351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.603351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.194983 (E_RNA) where: Base-Base interactions energy: -231.419 where: short stacking energy: -99.239 Base-Backbone interact. energy: -0.252 local terms energy: -103.523480 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -27.711 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -314.283925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.283925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.823073 (E_RNA) where: Base-Base interactions energy: -214.789 where: short stacking energy: -92.734 Base-Backbone interact. energy: -0.186 local terms energy: -99.847843 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -26.556 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: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -396.441719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.441719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.571613 (E_RNA) where: Base-Base interactions energy: -267.850 where: short stacking energy: -122.552 Base-Backbone interact. energy: -1.711 local terms energy: -127.010301 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -387.591537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.591537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.752838 (E_RNA) where: Base-Base interactions energy: -257.463 where: short stacking energy: -122.243 Base-Backbone interact. energy: -0.048 local terms energy: -130.242688 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -36.033 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: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -388.923749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.923749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.980975 (E_RNA) where: Base-Base interactions energy: -261.653 where: short stacking energy: -122.450 Base-Backbone interact. energy: -0.010 local terms energy: -127.318083 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -358.394873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.394873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.512253 (E_RNA) where: Base-Base interactions energy: -250.029 where: short stacking energy: -107.150 Base-Backbone interact. energy: -0.065 local terms energy: -108.418369 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -31.234 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -370.311336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.311336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.530655 (E_RNA) where: Base-Base interactions energy: -255.877 where: short stacking energy: -113.676 Base-Backbone interact. energy: -0.882 local terms energy: -113.771832 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -34.060 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: 201 Temperature: 1.150000 Total energy: -347.754989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.754989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.999678 (E_RNA) where: Base-Base interactions energy: -235.233 where: short stacking energy: -106.181 Base-Backbone interact. energy: -0.051 local terms energy: -112.716083 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -32.463 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: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -350.459215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.459215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.589845 (E_RNA) where: Base-Base interactions energy: -244.932 where: short stacking energy: -110.980 Base-Backbone interact. energy: -0.139 local terms energy: -105.518343 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -14.319 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -32.572 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: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -339.689015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.689015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.007164 (E_RNA) where: Base-Base interactions energy: -228.544 where: short stacking energy: -105.718 Base-Backbone interact. energy: -0.651 local terms energy: -110.812607 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -32.271 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -345.042036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.042036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.237626 (E_RNA) where: Base-Base interactions energy: -240.475 where: short stacking energy: -103.466 Base-Backbone interact. energy: -0.458 local terms energy: -104.304554 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -31.342 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: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -333.032370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.032370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.851295 (E_RNA) where: Base-Base interactions energy: -221.806 where: short stacking energy: -101.471 Base-Backbone interact. energy: -0.005 local terms energy: -112.040106 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -396.751789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.751789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.877214 (E_RNA) where: Base-Base interactions energy: -271.396 where: short stacking energy: -125.892 Base-Backbone interact. energy: -0.124 local terms energy: -125.357246 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -36.756 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: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -383.528830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.528830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.749733 (E_RNA) where: Base-Base interactions energy: -266.008 where: short stacking energy: -124.536 Base-Backbone interact. energy: -0.280 local terms energy: -117.461628 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -37.258 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -369.056955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.056955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.283934 (E_RNA) where: Base-Base interactions energy: -251.482 where: short stacking energy: -110.956 Base-Backbone interact. energy: 0.579 local terms energy: -118.381223 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -33.450 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: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -367.480992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.480992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.748378 (E_RNA) where: Base-Base interactions energy: -247.385 where: short stacking energy: -110.927 Base-Backbone interact. energy: -0.311 local terms energy: -120.052525 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -35.302 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: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -377.724741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.724741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.910198 (E_RNA) where: Base-Base interactions energy: -249.731 where: short stacking energy: -115.459 Base-Backbone interact. energy: -0.663 local terms energy: -127.516353 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -39.071 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: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -364.000595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.000595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.210782 (E_RNA) where: Base-Base interactions energy: -252.631 where: short stacking energy: -111.992 Base-Backbone interact. energy: -0.394 local terms energy: -111.185302 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -34.418 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -333.809188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.809188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.114336 (E_RNA) where: Base-Base interactions energy: -218.865 where: short stacking energy: -95.302 Base-Backbone interact. energy: -0.255 local terms energy: -115.993786 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -32.572 Dist. restrs. and SS energy: 1.305 (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: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -350.201627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.201627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.445471 (E_RNA) where: Base-Base interactions energy: -233.864 where: short stacking energy: -94.596 Base-Backbone interact. energy: -0.445 local terms energy: -116.136146 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -34.971 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: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -332.476385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.476385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.988481 (E_RNA) where: Base-Base interactions energy: -226.352 where: short stacking energy: -107.078 Base-Backbone interact. energy: -0.195 local terms energy: -106.440944 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -30.006 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: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -307.920956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.920956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.479341 (E_RNA) where: Base-Base interactions energy: -214.831 where: short stacking energy: -97.725 Base-Backbone interact. energy: -0.011 local terms energy: -93.637502 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -25.946 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -395.952254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.952254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.424676 (E_RNA) where: Base-Base interactions energy: -264.778 where: short stacking energy: -121.598 Base-Backbone interact. energy: -0.069 local terms energy: -131.578055 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -382.776852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.776852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.922051 (E_RNA) where: Base-Base interactions energy: -257.170 where: short stacking energy: -118.539 Base-Backbone interact. energy: -0.263 local terms energy: -125.488570 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -376.403603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.403603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.529074 (E_RNA) where: Base-Base interactions energy: -260.879 where: short stacking energy: -107.766 Base-Backbone interact. energy: -0.124 local terms energy: -115.526747 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -33.961 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: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -373.049572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.049572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.279723 (E_RNA) where: Base-Base interactions energy: -258.946 where: short stacking energy: -116.345 Base-Backbone interact. energy: -0.064 local terms energy: -114.269580 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -35.860 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: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -365.244336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.244336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.307717 (E_RNA) where: Base-Base interactions energy: -255.162 where: short stacking energy: -115.946 Base-Backbone interact. energy: -0.001 local terms energy: -110.144637 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -34.171 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -363.564709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.564709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.912380 (E_RNA) where: Base-Base interactions energy: -246.295 where: short stacking energy: -107.076 Base-Backbone interact. energy: -0.014 local terms energy: -117.603602 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -33.880 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: 203 Temperature: 1.200000 Total energy: -362.375887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.375887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.612019 (E_RNA) where: Base-Base interactions energy: -236.927 where: short stacking energy: -104.160 Base-Backbone interact. energy: 0.146 local terms energy: -125.831733 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -35.590 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: 203 Temperature: 1.250000 Total energy: -354.608158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.608158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.756868 (E_RNA) where: Base-Base interactions energy: -235.587 where: short stacking energy: -108.964 Base-Backbone interact. energy: -0.347 local terms energy: -118.822831 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -33.126 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -318.287712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.287712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.833883 (E_RNA) where: Base-Base interactions energy: -219.517 where: short stacking energy: -94.355 Base-Backbone interact. energy: -0.868 local terms energy: -101.449036 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -26.403 Dist. restrs. and SS energy: 3.546 (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: 203 Temperature: 1.350000 Total energy: -310.900040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.900040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.418506 (E_RNA) where: Base-Base interactions energy: -215.831 where: short stacking energy: -87.726 Base-Backbone interact. energy: 0.159 local terms energy: -95.746967 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -27.369 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -391.879262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.879262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.927425 (E_RNA) where: Base-Base interactions energy: -273.853 where: short stacking energy: -114.213 Base-Backbone interact. energy: -0.603 local terms energy: -117.470616 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -30.054 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: 204 Temperature: 0.950000 Total energy: -394.075861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.075861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.185974 (E_RNA) where: Base-Base interactions energy: -267.534 where: short stacking energy: -126.836 Base-Backbone interact. energy: -0.007 local terms energy: -126.645304 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -383.265857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.265857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.556917 (E_RNA) where: Base-Base interactions energy: -260.942 where: short stacking energy: -116.865 Base-Backbone interact. energy: -2.230 local terms energy: -120.385166 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -368.613659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.613659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.887805 (E_RNA) where: Base-Base interactions energy: -251.811 where: short stacking energy: -116.432 Base-Backbone interact. energy: -0.615 local terms energy: -116.462527 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -31.718 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: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -361.266445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.266445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.397895 (E_RNA) where: Base-Base interactions energy: -237.497 where: short stacking energy: -109.277 Base-Backbone interact. energy: -0.002 local terms energy: -123.898223 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -34.309 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: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -357.613833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.613833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.820363 (E_RNA) where: Base-Base interactions energy: -241.347 where: short stacking energy: -102.407 Base-Backbone interact. energy: 0.775 local terms energy: -117.248688 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -30.031 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: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -347.205128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.205128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.472293 (E_RNA) where: Base-Base interactions energy: -238.335 where: short stacking energy: -103.964 Base-Backbone interact. energy: -0.174 local terms energy: -108.962960 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -29.785 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -349.091602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.091602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.243794 (E_RNA) where: Base-Base interactions energy: -241.348 where: short stacking energy: -101.084 Base-Backbone interact. energy: -0.140 local terms energy: -107.756082 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -29.200 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: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -324.346803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.346803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.875080 (E_RNA) where: Base-Base interactions energy: -222.404 where: short stacking energy: -91.555 Base-Backbone interact. energy: -0.028 local terms energy: -102.442993 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -30.542 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -313.552977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.552977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.746160 (E_RNA) where: Base-Base interactions energy: -209.798 where: short stacking energy: -88.163 Base-Backbone interact. energy: -0.062 local terms energy: -103.886894 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -29.865 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: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -392.239164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.239164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.244529 (E_RNA) where: Base-Base interactions energy: -265.241 where: short stacking energy: -120.291 Base-Backbone interact. energy: -0.027 local terms energy: -126.975598 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -38.002 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: 205 Temperature: 0.950000 Total energy: -384.917177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.917177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.975146 (E_RNA) where: Base-Base interactions energy: -264.429 where: short stacking energy: -119.066 Base-Backbone interact. energy: -0.307 local terms energy: -120.239358 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -33.911 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: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -383.591812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.591812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.736147 (E_RNA) where: Base-Base interactions energy: -264.322 where: short stacking energy: -116.528 Base-Backbone interact. energy: -0.617 local terms energy: -118.797448 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -37.694 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: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -368.315393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.315393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.611539 (E_RNA) where: Base-Base interactions energy: -244.553 where: short stacking energy: -107.786 Base-Backbone interact. energy: -0.071 local terms energy: -123.987761 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -28.474 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: 205 Temperature: 1.100000 Total energy: -362.080193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.080193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.622312 (E_RNA) where: Base-Base interactions energy: -242.876 where: short stacking energy: -96.759 Base-Backbone interact. energy: -0.321 local terms energy: -119.424769 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -33.447 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: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -358.141832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.141832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.443432 (E_RNA) where: Base-Base interactions energy: -240.200 where: short stacking energy: -105.722 Base-Backbone interact. energy: -0.068 local terms energy: -118.174919 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -32.851 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -355.022504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.022504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.069985 (E_RNA) where: Base-Base interactions energy: -234.313 where: short stacking energy: -96.624 Base-Backbone interact. energy: -0.249 local terms energy: -120.507784 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -31.154 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -342.799849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.799849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.010232 (E_RNA) where: Base-Base interactions energy: -226.469 where: short stacking energy: -95.242 Base-Backbone interact. energy: -0.438 local terms energy: -116.103315 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -32.197 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: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -299.212782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.212782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.053175 (E_RNA) where: Base-Base interactions energy: -202.297 where: short stacking energy: -76.336 Base-Backbone interact. energy: -0.110 local terms energy: -97.645544 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -29.609 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -295.170006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.170006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.263665 (E_RNA) where: Base-Base interactions energy: -195.155 where: short stacking energy: -88.933 Base-Backbone interact. energy: -0.466 local terms energy: -100.642135 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -29.877 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -387.822793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.822793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.066497 (E_RNA) where: Base-Base interactions energy: -259.557 where: short stacking energy: -116.835 Base-Backbone interact. energy: -1.120 local terms energy: -127.390055 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -32.246 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: 206 Temperature: 0.950000 Total energy: -380.493077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.493077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.553437 (E_RNA) where: Base-Base interactions energy: -252.017 where: short stacking energy: -118.721 Base-Backbone interact. energy: -0.021 local terms energy: -128.515782 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -36.567 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: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -371.449485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.449485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.782652 (E_RNA) where: Base-Base interactions energy: -249.452 where: short stacking energy: -105.306 Base-Backbone interact. energy: -0.152 local terms energy: -122.178546 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -32.761 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: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -379.656317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.656317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.818796 (E_RNA) where: Base-Base interactions energy: -264.561 where: short stacking energy: -113.902 Base-Backbone interact. energy: -0.169 local terms energy: -115.089551 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -34.139 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: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -371.027981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.027981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.299322 (E_RNA) where: Base-Base interactions energy: -245.903 where: short stacking energy: -109.669 Base-Backbone interact. energy: -0.117 local terms energy: -125.279068 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -34.061 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: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -357.971340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.971340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.227236 (E_RNA) where: Base-Base interactions energy: -243.585 where: short stacking energy: -111.379 Base-Backbone interact. energy: -0.454 local terms energy: -114.188967 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -345.950696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.950696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.276703 (E_RNA) where: Base-Base interactions energy: -233.000 where: short stacking energy: -101.075 Base-Backbone interact. energy: -0.445 local terms energy: -112.831603 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -30.890 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -341.740117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.740117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.669105 (E_RNA) where: Base-Base interactions energy: -233.221 where: short stacking energy: -105.072 Base-Backbone interact. energy: -0.136 local terms energy: -109.311988 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -31.002 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -304.722632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.722632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.101296 (E_RNA) where: Base-Base interactions energy: -207.351 where: short stacking energy: -87.287 Base-Backbone interact. energy: -0.115 local terms energy: -97.635141 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -24.937 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -359.415447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.415447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.578172 (E_RNA) where: Base-Base interactions energy: -242.419 where: short stacking energy: -110.712 Base-Backbone interact. energy: 3.805 local terms energy: -120.964260 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -403.896810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.896810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.923152 (E_RNA) where: Base-Base interactions energy: -279.045 where: short stacking energy: -124.436 Base-Backbone interact. energy: -0.001 local terms energy: -124.877734 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -33.831 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: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -381.767098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.767098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.865492 (E_RNA) where: Base-Base interactions energy: -254.679 where: short stacking energy: -113.095 Base-Backbone interact. energy: -0.459 local terms energy: -126.726592 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -35.043 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: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -382.576176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.576176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.621136 (E_RNA) where: Base-Base interactions energy: -264.551 where: short stacking energy: -116.422 Base-Backbone interact. energy: -0.019 local terms energy: -118.050845 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -372.142030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.142030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.352261 (E_RNA) where: Base-Base interactions energy: -251.922 where: short stacking energy: -107.052 Base-Backbone interact. energy: -0.053 local terms energy: -120.377282 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -358.003723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.003723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.431682 (E_RNA) where: Base-Base interactions energy: -248.372 where: short stacking energy: -112.256 Base-Backbone interact. energy: 0.126 local terms energy: -110.186274 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -32.900 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -364.377125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.377125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.417487 (E_RNA) where: Base-Base interactions energy: -248.274 where: short stacking energy: -108.494 Base-Backbone interact. energy: -0.294 local terms energy: -115.849515 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -33.013 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: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -351.044193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.044193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.291459 (E_RNA) where: Base-Base interactions energy: -246.777 where: short stacking energy: -108.513 Base-Backbone interact. energy: -0.013 local terms energy: -104.501278 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -30.961 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: 207 Temperature: 1.250000 Total energy: -346.524025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.524025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.843472 (E_RNA) where: Base-Base interactions energy: -228.998 where: short stacking energy: -101.424 Base-Backbone interact. energy: -0.114 local terms energy: -117.731219 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -32.795 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -325.067917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.067917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.591376 (E_RNA) where: Base-Base interactions energy: -224.971 where: short stacking energy: -87.474 Base-Backbone interact. energy: -0.057 local terms energy: -100.562798 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -27.882 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: 207 Temperature: 1.350000 Total energy: -333.844747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.844747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.306895 (E_RNA) where: Base-Base interactions energy: -234.093 where: short stacking energy: -94.426 Base-Backbone interact. energy: -1.808 local terms energy: -98.405436 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -33.121 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -395.754655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.754655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.824299 (E_RNA) where: Base-Base interactions energy: -272.370 where: short stacking energy: -116.097 Base-Backbone interact. energy: -1.081 local terms energy: -122.373214 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -39.722 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: 208 Temperature: 0.950000 Total energy: -378.106588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.106588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.183899 (E_RNA) where: Base-Base interactions energy: -258.585 where: short stacking energy: -113.163 Base-Backbone interact. energy: -0.281 local terms energy: -119.317739 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -38.116 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: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -388.450984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.450984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.584999 (E_RNA) where: Base-Base interactions energy: -265.875 where: short stacking energy: -117.511 Base-Backbone interact. energy: -0.882 local terms energy: -121.827728 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -37.561 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: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -369.632384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.632384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.711180 (E_RNA) where: Base-Base interactions energy: -256.737 where: short stacking energy: -115.552 Base-Backbone interact. energy: -0.009 local terms energy: -112.965271 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -29.664 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: 208 Temperature: 1.100000 Total energy: -360.184995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.184995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.213465 (E_RNA) where: Base-Base interactions energy: -247.713 where: short stacking energy: -111.495 Base-Backbone interact. energy: -0.592 local terms energy: -111.908726 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -34.358 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: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -356.215423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.215423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.423532 (E_RNA) where: Base-Base interactions energy: -240.709 where: short stacking energy: -106.148 Base-Backbone interact. energy: 0.039 local terms energy: -115.753738 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -31.088 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -351.012425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.012425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.572811 (E_RNA) where: Base-Base interactions energy: -241.860 where: short stacking energy: -109.881 Base-Backbone interact. energy: -0.008 local terms energy: -109.704901 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -32.930 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -331.194953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.194953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.668067 (E_RNA) where: Base-Base interactions energy: -234.278 where: short stacking energy: -103.298 Base-Backbone interact. energy: -1.868 local terms energy: -95.521965 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -11.330 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -31.105 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: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -322.719399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.719399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.857381 (E_RNA) where: Base-Base interactions energy: -224.563 where: short stacking energy: -86.110 Base-Backbone interact. energy: -0.694 local terms energy: -97.600566 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -19.459 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -327.427605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.427605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.620524 (E_RNA) where: Base-Base interactions energy: -234.426 where: short stacking energy: -86.492 Base-Backbone interact. energy: -0.073 local terms energy: -93.121127 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -21.613 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: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -397.748654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.748654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.896972 (E_RNA) where: Base-Base interactions energy: -266.670 where: short stacking energy: -122.398 Base-Backbone interact. energy: 0.030 local terms energy: -131.256985 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -381.710197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.710197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.012361 (E_RNA) where: Base-Base interactions energy: -260.850 where: short stacking energy: -113.517 Base-Backbone interact. energy: -0.724 local terms energy: -120.437844 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -381.132891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.132891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.297285 (E_RNA) where: Base-Base interactions energy: -259.243 where: short stacking energy: -101.190 Base-Backbone interact. energy: -0.437 local terms energy: -121.616848 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -362.951513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.951513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.200194 (E_RNA) where: Base-Base interactions energy: -243.524 where: short stacking energy: -111.601 Base-Backbone interact. energy: -0.004 local terms energy: -119.672687 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -32.257 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: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -373.859361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.859361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.899646 (E_RNA) where: Base-Base interactions energy: -257.543 where: short stacking energy: -119.239 Base-Backbone interact. energy: -0.162 local terms energy: -116.194508 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -36.558 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: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -358.340503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.340503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.705873 (E_RNA) where: Base-Base interactions energy: -242.266 where: short stacking energy: -103.565 Base-Backbone interact. energy: -0.104 local terms energy: -116.336201 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -32.875 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -342.989726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.989726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.153252 (E_RNA) where: Base-Base interactions energy: -230.306 where: short stacking energy: -105.277 Base-Backbone interact. energy: -0.268 local terms energy: -112.579170 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -30.787 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -356.372467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.372467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.448959 (E_RNA) where: Base-Base interactions energy: -240.181 where: short stacking energy: -99.795 Base-Backbone interact. energy: -0.007 local terms energy: -116.261184 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -345.083432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.083432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.172422 (E_RNA) where: Base-Base interactions energy: -234.485 where: short stacking energy: -101.320 Base-Backbone interact. energy: -0.317 local terms energy: -110.370427 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -31.662 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -329.890167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.890167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.653722 (E_RNA) where: Base-Base interactions energy: -232.296 where: short stacking energy: -105.443 Base-Backbone interact. energy: -0.009 local terms energy: -98.348417 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -34.295 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -390.192478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.192478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.972956 (E_RNA) where: Base-Base interactions energy: -258.382 where: short stacking energy: -113.024 Base-Backbone interact. energy: -0.001 local terms energy: -132.590780 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -35.666 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: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -387.622689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.622689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.717224 (E_RNA) where: Base-Base interactions energy: -260.372 where: short stacking energy: -116.737 Base-Backbone interact. energy: -0.222 local terms energy: -127.122506 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -35.681 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: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -378.086567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.086567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.290540 (E_RNA) where: Base-Base interactions energy: -252.694 where: short stacking energy: -113.513 Base-Backbone interact. energy: 1.176 local terms energy: -126.772497 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -35.570 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -366.167466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.167466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.558555 (E_RNA) where: Base-Base interactions energy: -252.324 where: short stacking energy: -111.530 Base-Backbone interact. energy: -0.019 local terms energy: -114.215583 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -31.487 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -359.601051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.601051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.848920 (E_RNA) where: Base-Base interactions energy: -246.891 where: short stacking energy: -113.019 Base-Backbone interact. energy: -0.320 local terms energy: -112.637240 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -34.327 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -351.903801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.903801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.342509 (E_RNA) where: Base-Base interactions energy: -232.338 where: short stacking energy: -104.906 Base-Backbone interact. energy: 0.711 local terms energy: -120.715373 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -37.055 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: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -344.692862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.692862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.097802 (E_RNA) where: Base-Base interactions energy: -226.554 where: short stacking energy: -98.972 Base-Backbone interact. energy: 0.030 local terms energy: -118.573420 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -32.427 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: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -341.968907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.968907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.432336 (E_RNA) where: Base-Base interactions energy: -225.799 where: short stacking energy: -103.579 Base-Backbone interact. energy: -0.509 local terms energy: -116.124761 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -33.588 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -331.615945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.615945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.050637 (E_RNA) where: Base-Base interactions energy: -227.034 where: short stacking energy: -103.139 Base-Backbone interact. energy: -0.620 local terms energy: -104.396817 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -31.343 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -328.380595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.380595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.804806 (E_RNA) where: Base-Base interactions energy: -219.298 where: short stacking energy: -92.441 Base-Backbone interact. energy: -0.095 local terms energy: -109.412035 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -31.408 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -394.853080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.853080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.949349 (E_RNA) where: Base-Base interactions energy: -265.087 where: short stacking energy: -112.825 Base-Backbone interact. energy: -0.042 local terms energy: -129.820053 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -35.875 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: 211 Temperature: 0.950000 Total energy: -385.852969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.852969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.951530 (E_RNA) where: Base-Base interactions energy: -265.441 where: short stacking energy: -111.556 Base-Backbone interact. energy: -0.001 local terms energy: -120.509679 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -386.227777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.227777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.267815 (E_RNA) where: Base-Base interactions energy: -268.246 where: short stacking energy: -125.248 Base-Backbone interact. energy: -0.020 local terms energy: -118.002679 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -372.480093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.480093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.534558 (E_RNA) where: Base-Base interactions energy: -243.439 where: short stacking energy: -110.027 Base-Backbone interact. energy: -0.068 local terms energy: -129.027464 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -32.622 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -364.029637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.029637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.170467 (E_RNA) where: Base-Base interactions energy: -247.558 where: short stacking energy: -106.046 Base-Backbone interact. energy: -0.239 local terms energy: -116.373713 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -9.817 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -36.493 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: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -356.021189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.021189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.143755 (E_RNA) where: Base-Base interactions energy: -241.227 where: short stacking energy: -100.154 Base-Backbone interact. energy: -0.126 local terms energy: -114.791227 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -33.834 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: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -354.606218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.606218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.912521 (E_RNA) where: Base-Base interactions energy: -240.689 where: short stacking energy: -106.681 Base-Backbone interact. energy: -0.064 local terms energy: -114.159419 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -343.857411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.857411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.036355 (E_RNA) where: Base-Base interactions energy: -238.371 where: short stacking energy: -103.640 Base-Backbone interact. energy: -0.682 local terms energy: -104.982850 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -31.997 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: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -330.897857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.897857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.261715 (E_RNA) where: Base-Base interactions energy: -225.065 where: short stacking energy: -93.742 Base-Backbone interact. energy: -0.095 local terms energy: -106.102055 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -26.156 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: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -329.378704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.378704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.729811 (E_RNA) where: Base-Base interactions energy: -226.668 where: short stacking energy: -105.943 Base-Backbone interact. energy: -0.005 local terms energy: -103.056711 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -31.014 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: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -394.554589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.554589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.724816 (E_RNA) where: Base-Base interactions energy: -266.090 where: short stacking energy: -119.977 Base-Backbone interact. energy: -0.001 local terms energy: -128.633199 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -382.647588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.647588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.756848 (E_RNA) where: Base-Base interactions energy: -262.134 where: short stacking energy: -116.585 Base-Backbone interact. energy: -0.180 local terms energy: -120.442651 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -32.471 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -379.245621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.245621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.365177 (E_RNA) where: Base-Base interactions energy: -257.706 where: short stacking energy: -116.226 Base-Backbone interact. energy: -0.007 local terms energy: -121.651743 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -35.016 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: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -371.045867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.045867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.099009 (E_RNA) where: Base-Base interactions energy: -254.280 where: short stacking energy: -114.517 Base-Backbone interact. energy: 1.017 local terms energy: -117.836157 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -34.582 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: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -358.981454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.981454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.520821 (E_RNA) where: Base-Base interactions energy: -236.826 where: short stacking energy: -110.667 Base-Backbone interact. energy: -0.229 local terms energy: -122.465490 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -35.875 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: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -345.650577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.650577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.806550 (E_RNA) where: Base-Base interactions energy: -230.259 where: short stacking energy: -102.421 Base-Backbone interact. energy: -0.134 local terms energy: -115.413350 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -31.990 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -334.882902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.882902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.237934 (E_RNA) where: Base-Base interactions energy: -225.557 where: short stacking energy: -96.627 Base-Backbone interact. energy: -0.018 local terms energy: -109.662811 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -27.860 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: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -347.066909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.066909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.220020 (E_RNA) where: Base-Base interactions energy: -236.582 where: short stacking energy: -101.201 Base-Backbone interact. energy: -0.535 local terms energy: -110.102446 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -30.138 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: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -324.611466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.611466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.027897 (E_RNA) where: Base-Base interactions energy: -222.388 where: short stacking energy: -103.090 Base-Backbone interact. energy: 0.731 local terms energy: -103.371184 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -28.793 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -322.634300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.634300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.163652 (E_RNA) where: Base-Base interactions energy: -216.386 where: short stacking energy: -95.789 Base-Backbone interact. energy: -0.096 local terms energy: -106.681829 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -29.461 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -389.519609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.519609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.619273 (E_RNA) where: Base-Base interactions energy: -263.331 where: short stacking energy: -118.010 Base-Backbone interact. energy: -0.000 local terms energy: -126.287622 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -36.898 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: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -392.863347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.863347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.876798 (E_RNA) where: Base-Base interactions energy: -263.563 where: short stacking energy: -116.952 Base-Backbone interact. energy: -0.084 local terms energy: -129.230643 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -384.241220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.241220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.795835 (E_RNA) where: Base-Base interactions energy: -253.522 where: short stacking energy: -106.784 Base-Backbone interact. energy: -0.240 local terms energy: -131.033676 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -34.898 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: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -362.267920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.267920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.504379 (E_RNA) where: Base-Base interactions energy: -241.109 where: short stacking energy: -98.869 Base-Backbone interact. energy: -0.272 local terms energy: -121.123425 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -30.630 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -347.194681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.194681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.629833 (E_RNA) where: Base-Base interactions energy: -230.085 where: short stacking energy: -93.388 Base-Backbone interact. energy: -0.079 local terms energy: -117.465818 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -30.715 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: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -365.132823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.132823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.265127 (E_RNA) where: Base-Base interactions energy: -244.468 where: short stacking energy: -110.760 Base-Backbone interact. energy: -0.110 local terms energy: -120.687626 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -33.602 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -348.486794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.486794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.985428 (E_RNA) where: Base-Base interactions energy: -234.796 where: short stacking energy: -99.137 Base-Backbone interact. energy: -0.010 local terms energy: -114.179357 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -33.040 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: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -341.924098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.924098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.929312 (E_RNA) where: Base-Base interactions energy: -242.814 where: short stacking energy: -107.245 Base-Backbone interact. energy: -0.324 local terms energy: -98.791073 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -7.214 tors. eta vs tors. theta energy: -33.624 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -343.743743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.743743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.006738 (E_RNA) where: Base-Base interactions energy: -235.844 where: short stacking energy: -106.737 Base-Backbone interact. energy: -0.183 local terms energy: -107.979854 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -28.736 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: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -322.278966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.278966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.664906 (E_RNA) where: Base-Base interactions energy: -225.121 where: short stacking energy: -96.383 Base-Backbone interact. energy: 1.234 local terms energy: -98.778094 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -22.962 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -395.810475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.810475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.938231 (E_RNA) where: Base-Base interactions energy: -263.372 where: short stacking energy: -120.100 Base-Backbone interact. energy: -0.053 local terms energy: -132.512688 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -38.267 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: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -381.331540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.331540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.465069 (E_RNA) where: Base-Base interactions energy: -262.310 where: short stacking energy: -120.845 Base-Backbone interact. energy: -0.001 local terms energy: -119.153971 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -33.612 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: 214 Temperature: 1.000000 Total energy: -372.145226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.145226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.366289 (E_RNA) where: Base-Base interactions energy: -261.561 where: short stacking energy: -116.760 Base-Backbone interact. energy: -0.338 local terms energy: -110.467035 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -372.176173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.176173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.305334 (E_RNA) where: Base-Base interactions energy: -243.317 where: short stacking energy: -107.961 Base-Backbone interact. energy: -0.054 local terms energy: -128.934024 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -33.274 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -368.521018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.521018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.877615 (E_RNA) where: Base-Base interactions energy: -244.628 where: short stacking energy: -105.771 Base-Backbone interact. energy: -0.003 local terms energy: -124.246570 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -34.009 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: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -348.806806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.806806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.428787 (E_RNA) where: Base-Base interactions energy: -235.215 where: short stacking energy: -103.258 Base-Backbone interact. energy: -0.979 local terms energy: -113.234829 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -29.385 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -344.869016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.869016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.107041 (E_RNA) where: Base-Base interactions energy: -238.674 where: short stacking energy: -105.864 Base-Backbone interact. energy: -0.003 local terms energy: -106.430816 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -31.689 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: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -345.590563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.590563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.055128 (E_RNA) where: Base-Base interactions energy: -229.850 where: short stacking energy: -93.130 Base-Backbone interact. energy: -0.196 local terms energy: -116.009687 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -30.574 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: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -334.072769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.072769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.478596 (E_RNA) where: Base-Base interactions energy: -223.343 where: short stacking energy: -95.301 Base-Backbone interact. energy: -0.912 local terms energy: -110.222917 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -29.282 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -314.551538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.551538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.679998 (E_RNA) where: Base-Base interactions energy: -215.208 where: short stacking energy: -94.695 Base-Backbone interact. energy: -0.001 local terms energy: -99.471100 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -26.066 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -398.020941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.020941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.132495 (E_RNA) where: Base-Base interactions energy: -266.456 where: short stacking energy: -118.621 Base-Backbone interact. energy: -1.273 local terms energy: -130.404109 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -37.705 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: 215 Temperature: 0.950000 Total energy: -387.551488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.551488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.696889 (E_RNA) where: Base-Base interactions energy: -261.745 where: short stacking energy: -112.991 Base-Backbone interact. energy: -0.721 local terms energy: -125.230140 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -373.994172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.994172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.162825 (E_RNA) where: Base-Base interactions energy: -257.783 where: short stacking energy: -121.242 Base-Backbone interact. energy: -0.007 local terms energy: -116.373394 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -364.580677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.580677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.612586 (E_RNA) where: Base-Base interactions energy: -250.071 where: short stacking energy: -99.358 Base-Backbone interact. energy: -0.208 local terms energy: -114.333488 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -31.814 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -365.052794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.052794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.281263 (E_RNA) where: Base-Base interactions energy: -247.556 where: short stacking energy: -109.667 Base-Backbone interact. energy: -0.002 local terms energy: -117.723146 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -33.659 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -371.068141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.068141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.387768 (E_RNA) where: Base-Base interactions energy: -258.761 where: short stacking energy: -114.618 Base-Backbone interact. energy: -2.568 local terms energy: -110.059322 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -37.020 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: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -341.340728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.340728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.612228 (E_RNA) where: Base-Base interactions energy: -233.291 where: short stacking energy: -98.220 Base-Backbone interact. energy: -0.080 local terms energy: -108.241014 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -33.664 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -339.721783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.721783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.071164 (E_RNA) where: Base-Base interactions energy: -236.042 where: short stacking energy: -110.241 Base-Backbone interact. energy: -0.001 local terms energy: -104.028498 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -31.347 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -331.127850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.127850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.786403 (E_RNA) where: Base-Base interactions energy: -234.571 where: short stacking energy: -100.119 Base-Backbone interact. energy: -0.642 local terms energy: -96.574081 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -7.471 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -33.021 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -318.472742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.472742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.313276 (E_RNA) where: Base-Base interactions energy: -215.883 where: short stacking energy: -97.963 Base-Backbone interact. energy: 0.524 local terms energy: -103.954154 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -30.208 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -393.874735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.874735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.959290 (E_RNA) where: Base-Base interactions energy: -270.257 where: short stacking energy: -123.514 Base-Backbone interact. energy: -0.013 local terms energy: -123.688812 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -38.070 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: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -394.804454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.804454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.904910 (E_RNA) where: Base-Base interactions energy: -268.691 where: short stacking energy: -123.157 Base-Backbone interact. energy: -1.364 local terms energy: -124.850005 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -36.624 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: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -372.431194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.431194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.120205 (E_RNA) where: Base-Base interactions energy: -254.550 where: short stacking energy: -114.456 Base-Backbone interact. energy: -0.097 local terms energy: -118.473804 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -378.599460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.599460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.787487 (E_RNA) where: Base-Base interactions energy: -253.827 where: short stacking energy: -109.309 Base-Backbone interact. energy: -0.018 local terms energy: -124.942078 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -36.323 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: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -368.960244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.960244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.018802 (E_RNA) where: Base-Base interactions energy: -255.766 where: short stacking energy: -116.735 Base-Backbone interact. energy: -0.246 local terms energy: -113.006276 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -37.824 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: 216 Temperature: 1.150000 Total energy: -342.898734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.898734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.331241 (E_RNA) where: Base-Base interactions energy: -239.023 where: short stacking energy: -100.721 Base-Backbone interact. energy: 0.479 local terms energy: -104.786477 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -31.862 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -335.882033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.882033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.015013 (E_RNA) where: Base-Base interactions energy: -242.609 where: short stacking energy: -101.679 Base-Backbone interact. energy: -0.369 local terms energy: -93.036181 where: bonds (distance) C4'-P energy: -12.149 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -28.353 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -337.067479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.067479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.207047 (E_RNA) where: Base-Base interactions energy: -235.923 where: short stacking energy: -102.136 Base-Backbone interact. energy: -0.499 local terms energy: -100.785205 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -29.494 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -338.008313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.008313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.532636 (E_RNA) where: Base-Base interactions energy: -226.885 where: short stacking energy: -104.126 Base-Backbone interact. energy: -0.664 local terms energy: -110.983079 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -34.418 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: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -333.793162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.793162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.959129 (E_RNA) where: Base-Base interactions energy: -229.760 where: short stacking energy: -99.707 Base-Backbone interact. energy: -0.555 local terms energy: -103.643663 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -32.703 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -387.168495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.168495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.056175 (E_RNA) where: Base-Base interactions energy: -261.255 where: short stacking energy: -119.455 Base-Backbone interact. energy: -0.386 local terms energy: -126.415135 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -388.917101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.917101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.971811 (E_RNA) where: Base-Base interactions energy: -264.760 where: short stacking energy: -118.660 Base-Backbone interact. energy: -0.083 local terms energy: -124.129164 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -372.667203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.667203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.756657 (E_RNA) where: Base-Base interactions energy: -258.352 where: short stacking energy: -116.653 Base-Backbone interact. energy: -0.054 local terms energy: -114.350633 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -31.319 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: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -369.951259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.951259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.029799 (E_RNA) where: Base-Base interactions energy: -248.575 where: short stacking energy: -109.078 Base-Backbone interact. energy: -0.080 local terms energy: -121.374511 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -34.876 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: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -375.454186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.454186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.572506 (E_RNA) where: Base-Base interactions energy: -254.386 where: short stacking energy: -112.693 Base-Backbone interact. energy: -0.401 local terms energy: -120.785798 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -37.181 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: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -363.702282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.702282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.251019 (E_RNA) where: Base-Base interactions energy: -244.130 where: short stacking energy: -110.484 Base-Backbone interact. energy: -0.206 local terms energy: -119.915083 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -33.815 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: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -339.817604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.817604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.484742 (E_RNA) where: Base-Base interactions energy: -237.714 where: short stacking energy: -99.502 Base-Backbone interact. energy: -0.094 local terms energy: -102.676495 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -30.265 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: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -350.040343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.040343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.763053 (E_RNA) where: Base-Base interactions energy: -240.102 where: short stacking energy: -107.606 Base-Backbone interact. energy: -0.763 local terms energy: -109.898624 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -327.034648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.034648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.411980 (E_RNA) where: Base-Base interactions energy: -228.960 where: short stacking energy: -98.831 Base-Backbone interact. energy: -0.041 local terms energy: -98.410978 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -26.116 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -333.154261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.154261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.179867 (E_RNA) where: Base-Base interactions energy: -222.489 where: short stacking energy: -98.313 Base-Backbone interact. energy: -0.337 local terms energy: -110.353225 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -33.668 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: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -393.545484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.545484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.630440 (E_RNA) where: Base-Base interactions energy: -270.834 where: short stacking energy: -116.660 Base-Backbone interact. energy: -0.610 local terms energy: -122.186085 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -35.447 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: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -381.284902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.284902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.474488 (E_RNA) where: Base-Base interactions energy: -256.775 where: short stacking energy: -116.276 Base-Backbone interact. energy: -0.494 local terms energy: -124.205520 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -34.542 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: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -377.637455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.637455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.775500 (E_RNA) where: Base-Base interactions energy: -256.343 where: short stacking energy: -114.234 Base-Backbone interact. energy: -0.322 local terms energy: -121.110658 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -33.852 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: 218 Temperature: 1.050000 Total energy: -374.379075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.379075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.600002 (E_RNA) where: Base-Base interactions energy: -256.665 where: short stacking energy: -117.507 Base-Backbone interact. energy: -0.794 local terms energy: -117.140954 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -365.068882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.068882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.410075 (E_RNA) where: Base-Base interactions energy: -256.414 where: short stacking energy: -110.145 Base-Backbone interact. energy: 1.002 local terms energy: -109.998412 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -25.208 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -357.419552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.419552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.711349 (E_RNA) where: Base-Base interactions energy: -243.506 where: short stacking energy: -104.467 Base-Backbone interact. energy: -0.004 local terms energy: -114.200989 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -33.371 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -350.002964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.002964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.160624 (E_RNA) where: Base-Base interactions energy: -229.178 where: short stacking energy: -106.006 Base-Backbone interact. energy: -0.935 local terms energy: -120.047157 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -344.768587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.768587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.903851 (E_RNA) where: Base-Base interactions energy: -242.809 where: short stacking energy: -117.980 Base-Backbone interact. energy: -1.305 local terms energy: -100.789142 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -33.719 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: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -340.956029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.956029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.459639 (E_RNA) where: Base-Base interactions energy: -231.604 where: short stacking energy: -102.786 Base-Backbone interact. energy: 0.944 local terms energy: -110.798809 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -31.771 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -332.932546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.932546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.342309 (E_RNA) where: Base-Base interactions energy: -225.049 where: short stacking energy: -91.976 Base-Backbone interact. energy: -0.004 local terms energy: -108.289747 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -11.506 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -393.786977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.786977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.979811 (E_RNA) where: Base-Base interactions energy: -262.070 where: short stacking energy: -117.949 Base-Backbone interact. energy: -0.722 local terms energy: -131.187305 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -36.648 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: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -387.416202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.416202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.561853 (E_RNA) where: Base-Base interactions energy: -269.197 where: short stacking energy: -124.868 Base-Backbone interact. energy: -0.002 local terms energy: -118.363061 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -32.827 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: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -378.943315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.943315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.463980 (E_RNA) where: Base-Base interactions energy: -261.829 where: short stacking energy: -119.886 Base-Backbone interact. energy: -0.095 local terms energy: -117.539917 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -32.574 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: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -377.012073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.012073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.064400 (E_RNA) where: Base-Base interactions energy: -255.560 where: short stacking energy: -116.560 Base-Backbone interact. energy: 0.116 local terms energy: -121.621051 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -359.784829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.784829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.934619 (E_RNA) where: Base-Base interactions energy: -241.051 where: short stacking energy: -110.293 Base-Backbone interact. energy: -0.047 local terms energy: -118.836726 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -362.035311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.035311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.396873 (E_RNA) where: Base-Base interactions energy: -240.630 where: short stacking energy: -111.319 Base-Backbone interact. energy: -0.037 local terms energy: -121.730013 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -352.390443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.390443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.531255 (E_RNA) where: Base-Base interactions energy: -235.525 where: short stacking energy: -100.709 Base-Backbone interact. energy: -0.443 local terms energy: -116.563649 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -30.603 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -347.066666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.066666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.485942 (E_RNA) where: Base-Base interactions energy: -230.571 where: short stacking energy: -100.573 Base-Backbone interact. energy: -0.029 local terms energy: -116.886499 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -32.278 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: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -344.461777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.461777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.787654 (E_RNA) where: Base-Base interactions energy: -241.298 where: short stacking energy: -107.293 Base-Backbone interact. energy: 3.126 local terms energy: -106.616034 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -33.560 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -329.791908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.791908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.058411 (E_RNA) where: Base-Base interactions energy: -229.325 where: short stacking energy: -101.886 Base-Backbone interact. energy: -0.313 local terms energy: -100.419876 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -27.865 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: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -389.760679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.760679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.817615 (E_RNA) where: Base-Base interactions energy: -267.646 where: short stacking energy: -120.477 Base-Backbone interact. energy: -0.004 local terms energy: -122.167881 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -394.606820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.606820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.613461 (E_RNA) where: Base-Base interactions energy: -263.198 where: short stacking energy: -123.114 Base-Backbone interact. energy: -0.373 local terms energy: -131.042481 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -36.810 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: 220 Temperature: 1.000000 Total energy: -365.156229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.156229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.567219 (E_RNA) where: Base-Base interactions energy: -246.726 where: short stacking energy: -111.098 Base-Backbone interact. energy: -0.227 local terms energy: -118.613978 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -32.349 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: 4, replica: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -380.939529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.939529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.245791 (E_RNA) where: Base-Base interactions energy: -268.237 where: short stacking energy: -121.873 Base-Backbone interact. energy: 0.065 local terms energy: -113.073239 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -365.942547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.942547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.074255 (E_RNA) where: Base-Base interactions energy: -256.660 where: short stacking energy: -113.911 Base-Backbone interact. energy: -0.579 local terms energy: -108.835299 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -6.696 tors. eta vs tors. theta energy: -34.647 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: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -357.665598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.665598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.782949 (E_RNA) where: Base-Base interactions energy: -242.133 where: short stacking energy: -105.936 Base-Backbone interact. energy: -0.004 local terms energy: -115.645964 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -30.416 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: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -350.276088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.276088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.794579 (E_RNA) where: Base-Base interactions energy: -241.339 where: short stacking energy: -104.403 Base-Backbone interact. energy: -0.432 local terms energy: -109.023671 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -30.923 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -342.343600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.343600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.670235 (E_RNA) where: Base-Base interactions energy: -240.591 where: short stacking energy: -107.909 Base-Backbone interact. energy: -0.263 local terms energy: -101.816166 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -31.120 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: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -336.091721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.091721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.658607 (E_RNA) where: Base-Base interactions energy: -225.371 where: short stacking energy: -95.322 Base-Backbone interact. energy: -0.876 local terms energy: -110.410747 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -30.763 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: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -323.365089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.365089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.204728 (E_RNA) where: Base-Base interactions energy: -215.373 where: short stacking energy: -92.514 Base-Backbone interact. energy: -0.059 local terms energy: -108.772497 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -29.043 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -393.864185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.864185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.921174 (E_RNA) where: Base-Base interactions energy: -274.505 where: short stacking energy: -127.379 Base-Backbone interact. energy: -0.001 local terms energy: -119.414729 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -394.262288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.262288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.545554 (E_RNA) where: Base-Base interactions energy: -277.385 where: short stacking energy: -116.801 Base-Backbone interact. energy: -0.002 local terms energy: -117.158131 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -385.069276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.069276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.175089 (E_RNA) where: Base-Base interactions energy: -259.456 where: short stacking energy: -113.871 Base-Backbone interact. energy: -0.238 local terms energy: -125.481175 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -34.766 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: 221 Temperature: 1.050000 Total energy: -367.243901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.243901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.053303 (E_RNA) where: Base-Base interactions energy: -251.748 where: short stacking energy: -109.870 Base-Backbone interact. energy: -0.181 local terms energy: -116.124437 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -367.832467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.832467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.031350 (E_RNA) where: Base-Base interactions energy: -252.060 where: short stacking energy: -116.240 Base-Backbone interact. energy: -0.003 local terms energy: -115.968636 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -347.694995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.694995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.004178 (E_RNA) where: Base-Base interactions energy: -237.350 where: short stacking energy: -108.129 Base-Backbone interact. energy: -0.258 local terms energy: -110.396725 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -30.043 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -354.081838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.081838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.779014 (E_RNA) where: Base-Base interactions energy: -239.248 where: short stacking energy: -112.245 Base-Backbone interact. energy: -0.018 local terms energy: -115.512340 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -342.013145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.013145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.212602 (E_RNA) where: Base-Base interactions energy: -230.826 where: short stacking energy: -102.333 Base-Backbone interact. energy: -0.008 local terms energy: -111.378976 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -32.420 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -311.572543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.572543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.965986 (E_RNA) where: Base-Base interactions energy: -210.310 where: short stacking energy: -81.001 Base-Backbone interact. energy: -0.098 local terms energy: -101.557861 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -25.054 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -326.845537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.845537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.935055 (E_RNA) where: Base-Base interactions energy: -215.014 where: short stacking energy: -85.258 Base-Backbone interact. energy: -0.213 local terms energy: -111.708684 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -26.185 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -387.429442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.429442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.576051 (E_RNA) where: Base-Base interactions energy: -267.412 where: short stacking energy: -116.487 Base-Backbone interact. energy: -0.017 local terms energy: -120.146806 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -34.608 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: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -392.818959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.818959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.064625 (E_RNA) where: Base-Base interactions energy: -264.524 where: short stacking energy: -122.575 Base-Backbone interact. energy: -0.172 local terms energy: -128.368318 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -33.902 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -372.195732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.195732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.375793 (E_RNA) where: Base-Base interactions energy: -257.449 where: short stacking energy: -113.069 Base-Backbone interact. energy: -0.269 local terms energy: -114.657918 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -32.969 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: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -360.504040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.504040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.705242 (E_RNA) where: Base-Base interactions energy: -237.814 where: short stacking energy: -105.245 Base-Backbone interact. energy: -0.692 local terms energy: -122.199145 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -358.801202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.801202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.846908 (E_RNA) where: Base-Base interactions energy: -249.777 where: short stacking energy: -110.314 Base-Backbone interact. energy: 0.390 local terms energy: -109.460190 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -34.605 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: 222 Temperature: 1.150000 Total energy: -355.788303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.788303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.970467 (E_RNA) where: Base-Base interactions energy: -249.346 where: short stacking energy: -109.497 Base-Backbone interact. energy: -0.026 local terms energy: -106.599106 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -36.365 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: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -351.896027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.896027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.054698 (E_RNA) where: Base-Base interactions energy: -235.263 where: short stacking energy: -105.946 Base-Backbone interact. energy: -0.561 local terms energy: -116.230288 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -31.810 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -353.464363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.464363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.727490 (E_RNA) where: Base-Base interactions energy: -246.162 where: short stacking energy: -109.889 Base-Backbone interact. energy: -0.014 local terms energy: -107.551688 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -33.172 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: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -326.497810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.497810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.901178 (E_RNA) where: Base-Base interactions energy: -216.467 where: short stacking energy: -92.643 Base-Backbone interact. energy: -0.146 local terms energy: -110.288607 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -30.647 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -292.008593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.008593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.498972 (E_RNA) where: Base-Base interactions energy: -190.036 where: short stacking energy: -77.324 Base-Backbone interact. energy: -0.018 local terms energy: -103.444902 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -23.349 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -401.224490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.224490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.377374 (E_RNA) where: Base-Base interactions energy: -276.097 where: short stacking energy: -121.779 Base-Backbone interact. energy: -0.214 local terms energy: -125.066712 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -381.241268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.241268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.248552 (E_RNA) where: Base-Base interactions energy: -261.766 where: short stacking energy: -112.471 Base-Backbone interact. energy: -1.010 local terms energy: -118.471970 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -32.256 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: 223 Temperature: 1.000000 Total energy: -374.972820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.972820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.012677 (E_RNA) where: Base-Base interactions energy: -256.415 where: short stacking energy: -116.179 Base-Backbone interact. energy: -0.052 local terms energy: -118.546107 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -371.207081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.207081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.631980 (E_RNA) where: Base-Base interactions energy: -244.423 where: short stacking energy: -106.752 Base-Backbone interact. energy: -0.165 local terms energy: -127.043542 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -370.741257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.741257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.940083 (E_RNA) where: Base-Base interactions energy: -248.808 where: short stacking energy: -106.546 Base-Backbone interact. energy: -0.010 local terms energy: -122.122761 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -32.136 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -345.147615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.147615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.637715 (E_RNA) where: Base-Base interactions energy: -235.232 where: short stacking energy: -99.499 Base-Backbone interact. energy: -0.019 local terms energy: -110.386484 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -27.119 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -345.524023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.524023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.904417 (E_RNA) where: Base-Base interactions energy: -231.977 where: short stacking energy: -103.873 Base-Backbone interact. energy: -0.185 local terms energy: -113.742406 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -33.232 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: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -342.617772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.617772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.935150 (E_RNA) where: Base-Base interactions energy: -238.668 where: short stacking energy: -104.162 Base-Backbone interact. energy: -0.175 local terms energy: -104.092373 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -13.540 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -34.057 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: 223 Temperature: 1.300000 Total energy: -328.389631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.389631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.423439 (E_RNA) where: Base-Base interactions energy: -223.195 where: short stacking energy: -93.171 Base-Backbone interact. energy: -0.361 local terms energy: -104.868027 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -26.220 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -305.402420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.402420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.023366 (E_RNA) where: Base-Base interactions energy: -219.354 where: short stacking energy: -93.802 Base-Backbone interact. energy: -0.542 local terms energy: -87.128149 where: bonds (distance) C4'-P energy: -6.247 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 1.621 (S_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: 224 Temperature: 0.900000 Total energy: -386.548973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.548973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.840044 (E_RNA) where: Base-Base interactions energy: -264.022 where: short stacking energy: -124.912 Base-Backbone interact. energy: -0.017 local terms energy: -122.801664 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -37.055 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: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -382.854349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.854349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.112518 (E_RNA) where: Base-Base interactions energy: -260.027 where: short stacking energy: -118.214 Base-Backbone interact. energy: -0.499 local terms energy: -122.586101 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -35.657 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: 224 Temperature: 1.000000 Total energy: -387.699095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.699095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.699095 (E_RNA) where: Base-Base interactions energy: -262.324 where: short stacking energy: -111.380 Base-Backbone interact. energy: -0.122 local terms energy: -125.253164 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -33.363 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -373.046387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.046387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.274043 (E_RNA) where: Base-Base interactions energy: -252.679 where: short stacking energy: -108.570 Base-Backbone interact. energy: -1.193 local terms energy: -119.401935 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -359.290263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.290263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.772892 (E_RNA) where: Base-Base interactions energy: -240.614 where: short stacking energy: -104.689 Base-Backbone interact. energy: -0.585 local terms energy: -118.573799 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -31.440 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -369.489011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.489011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.681955 (E_RNA) where: Base-Base interactions energy: -253.962 where: short stacking energy: -118.669 Base-Backbone interact. energy: -0.004 local terms energy: -115.716197 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -35.223 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: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -350.564929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.564929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.651468 (E_RNA) where: Base-Base interactions energy: -241.272 where: short stacking energy: -105.081 Base-Backbone interact. energy: -0.357 local terms energy: -109.022543 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -14.000 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -337.039845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.039845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.531859 (E_RNA) where: Base-Base interactions energy: -226.266 where: short stacking energy: -99.372 Base-Backbone interact. energy: -1.017 local terms energy: -110.248091 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -29.092 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -336.627848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.627848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.707235 (E_RNA) where: Base-Base interactions energy: -230.491 where: short stacking energy: -98.266 Base-Backbone interact. energy: -0.214 local terms energy: -106.002124 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -28.710 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: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -328.406796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.406796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.742778 (E_RNA) where: Base-Base interactions energy: -226.338 where: short stacking energy: -101.883 Base-Backbone interact. energy: 0.483 local terms energy: -102.887834 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -27.580 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: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -387.503966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.503966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.667213 (E_RNA) where: Base-Base interactions energy: -262.288 where: short stacking energy: -120.271 Base-Backbone interact. energy: -0.002 local terms energy: -125.377430 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -39.399 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: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -377.049990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.049990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.164214 (E_RNA) where: Base-Base interactions energy: -262.157 where: short stacking energy: -103.955 Base-Backbone interact. energy: -0.101 local terms energy: -114.906727 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -28.753 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: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -380.434706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.434706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.470946 (E_RNA) where: Base-Base interactions energy: -264.684 where: short stacking energy: -123.291 Base-Backbone interact. energy: -0.066 local terms energy: -115.721489 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -373.096708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.096708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.175990 (E_RNA) where: Base-Base interactions energy: -254.543 where: short stacking energy: -110.287 Base-Backbone interact. energy: -0.002 local terms energy: -118.630647 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -34.352 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: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -374.064003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.064003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.137767 (E_RNA) where: Base-Base interactions energy: -246.135 where: short stacking energy: -110.347 Base-Backbone interact. energy: 0.633 local terms energy: -128.636200 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -348.722987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.722987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.082984 (E_RNA) where: Base-Base interactions energy: -231.321 where: short stacking energy: -102.478 Base-Backbone interact. energy: -1.275 local terms energy: -116.486971 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -32.991 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -345.987027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.987027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.139283 (E_RNA) where: Base-Base interactions energy: -241.696 where: short stacking energy: -100.898 Base-Backbone interact. energy: -0.734 local terms energy: -103.708553 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -30.173 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: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -342.625375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.625375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.377456 (E_RNA) where: Base-Base interactions energy: -235.138 where: short stacking energy: -109.393 Base-Backbone interact. energy: -0.004 local terms energy: -108.234548 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -32.149 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -332.865206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.865206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.133017 (E_RNA) where: Base-Base interactions energy: -229.393 where: short stacking energy: -105.947 Base-Backbone interact. energy: -0.094 local terms energy: -103.645736 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -30.047 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -300.074763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.074763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.465683 (E_RNA) where: Base-Base interactions energy: -194.224 where: short stacking energy: -91.055 Base-Backbone interact. energy: -0.032 local terms energy: -107.208874 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -28.233 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -394.214637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.214637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.329283 (E_RNA) where: Base-Base interactions energy: -271.006 where: short stacking energy: -115.911 Base-Backbone interact. energy: 0.261 local terms energy: -123.584272 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -373.782892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.782892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.045637 (E_RNA) where: Base-Base interactions energy: -251.401 where: short stacking energy: -115.226 Base-Backbone interact. energy: -0.018 local terms energy: -122.626759 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -34.384 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -384.085888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.085888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.238731 (E_RNA) where: Base-Base interactions energy: -258.765 where: short stacking energy: -115.437 Base-Backbone interact. energy: -0.596 local terms energy: -124.877799 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -378.129821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.129821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.376256 (E_RNA) where: Base-Base interactions energy: -248.742 where: short stacking energy: -108.287 Base-Backbone interact. energy: -0.014 local terms energy: -129.620258 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -36.188 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: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -360.655971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.655971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.792698 (E_RNA) where: Base-Base interactions energy: -244.109 where: short stacking energy: -103.179 Base-Backbone interact. energy: -0.295 local terms energy: -116.389407 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -31.965 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -348.404994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.404994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.599138 (E_RNA) where: Base-Base interactions energy: -240.421 where: short stacking energy: -102.428 Base-Backbone interact. energy: -0.655 local terms energy: -107.523054 where: bonds (distance) C4'-P energy: -11.885 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -33.436 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -353.679461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.679461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.827174 (E_RNA) where: Base-Base interactions energy: -237.989 where: short stacking energy: -110.326 Base-Backbone interact. energy: -0.432 local terms energy: -115.406681 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -31.498 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: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -328.600781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.600781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.721432 (E_RNA) where: Base-Base interactions energy: -230.272 where: short stacking energy: -108.283 Base-Backbone interact. energy: -0.267 local terms energy: -98.182100 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -7.909 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -32.773 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: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -330.088066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.088066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.219239 (E_RNA) where: Base-Base interactions energy: -232.608 where: short stacking energy: -100.585 Base-Backbone interact. energy: -0.327 local terms energy: -97.284300 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -27.417 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: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -320.537862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.537862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.938414 (E_RNA) where: Base-Base interactions energy: -213.879 where: short stacking energy: -95.825 Base-Backbone interact. energy: -0.176 local terms energy: -106.883448 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -29.628 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: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -401.533908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.533908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.533908 (E_RNA) where: Base-Base interactions energy: -267.720 where: short stacking energy: -120.231 Base-Backbone interact. energy: -1.523 local terms energy: -132.291062 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -40.203 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: 227 Temperature: 0.950000 Total energy: -383.636625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.636625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.929018 (E_RNA) where: Base-Base interactions energy: -260.518 where: short stacking energy: -113.464 Base-Backbone interact. energy: -0.008 local terms energy: -123.403852 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -35.483 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: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -374.571158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.571158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.717149 (E_RNA) where: Base-Base interactions energy: -261.567 where: short stacking energy: -117.681 Base-Backbone interact. energy: -0.900 local terms energy: -112.250884 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -33.305 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -379.408289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.408289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.794266 (E_RNA) where: Base-Base interactions energy: -255.461 where: short stacking energy: -115.462 Base-Backbone interact. energy: -0.035 local terms energy: -124.298058 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -37.041 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: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -356.959540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.959540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.067765 (E_RNA) where: Base-Base interactions energy: -238.484 where: short stacking energy: -105.344 Base-Backbone interact. energy: -0.003 local terms energy: -118.580399 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -356.766884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.766884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.913940 (E_RNA) where: Base-Base interactions energy: -240.877 where: short stacking energy: -107.608 Base-Backbone interact. energy: -0.023 local terms energy: -116.014130 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -32.639 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: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -347.382611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.382611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.495566 (E_RNA) where: Base-Base interactions energy: -235.262 where: short stacking energy: -100.781 Base-Backbone interact. energy: -1.252 local terms energy: -110.981053 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -30.464 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: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -338.138248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.138248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.733250 (E_RNA) where: Base-Base interactions energy: -228.388 where: short stacking energy: -97.521 Base-Backbone interact. energy: -1.547 local terms energy: -108.798432 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -30.230 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -323.927329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.927329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.087254 (E_RNA) where: Base-Base interactions energy: -214.559 where: short stacking energy: -93.308 Base-Backbone interact. energy: 0.141 local terms energy: -109.669961 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -31.863 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -324.420020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.420020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.578347 (E_RNA) where: Base-Base interactions energy: -230.274 where: short stacking energy: -101.956 Base-Backbone interact. energy: -0.185 local terms energy: -94.118741 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -27.565 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: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -396.577405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.577405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.742931 (E_RNA) where: Base-Base interactions energy: -264.400 where: short stacking energy: -126.126 Base-Backbone interact. energy: -0.088 local terms energy: -132.255271 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -37.878 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: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -386.217572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.217572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.274689 (E_RNA) where: Base-Base interactions energy: -266.850 where: short stacking energy: -118.686 Base-Backbone interact. energy: -0.381 local terms energy: -119.043881 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -382.064217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.064217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.298987 (E_RNA) where: Base-Base interactions energy: -263.302 where: short stacking energy: -114.703 Base-Backbone interact. energy: -1.947 local terms energy: -117.050097 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -37.147 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: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -380.341607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.341607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.607379 (E_RNA) where: Base-Base interactions energy: -256.499 where: short stacking energy: -107.391 Base-Backbone interact. energy: -0.002 local terms energy: -124.106308 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -377.530808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.530808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.590690 (E_RNA) where: Base-Base interactions energy: -263.414 where: short stacking energy: -118.163 Base-Backbone interact. energy: -0.016 local terms energy: -114.161117 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -351.996521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.996521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.691829 (E_RNA) where: Base-Base interactions energy: -237.353 where: short stacking energy: -99.920 Base-Backbone interact. energy: -0.002 local terms energy: -115.336961 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -368.382110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.382110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.414004 (E_RNA) where: Base-Base interactions energy: -257.110 where: short stacking energy: -112.457 Base-Backbone interact. energy: -0.219 local terms energy: -111.085727 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -333.811766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.811766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.889048 (E_RNA) where: Base-Base interactions energy: -227.261 where: short stacking energy: -93.040 Base-Backbone interact. energy: -0.858 local terms energy: -105.770090 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -31.727 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -335.106116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.106116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.315302 (E_RNA) where: Base-Base interactions energy: -228.158 where: short stacking energy: -106.790 Base-Backbone interact. energy: 0.579 local terms energy: -107.736887 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -31.589 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: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -315.235483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.235483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.045797 (E_RNA) where: Base-Base interactions energy: -213.079 where: short stacking energy: -92.353 Base-Backbone interact. energy: -0.551 local terms energy: -102.414883 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -28.834 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: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -395.698787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.698787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.850795 (E_RNA) where: Base-Base interactions energy: -259.240 where: short stacking energy: -118.003 Base-Backbone interact. energy: -0.327 local terms energy: -136.283420 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -40.024 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: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -388.805844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.805844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.962899 (E_RNA) where: Base-Base interactions energy: -260.728 where: short stacking energy: -122.904 Base-Backbone interact. energy: -0.161 local terms energy: -128.073918 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -34.794 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: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -380.269397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.269397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.500831 (E_RNA) where: Base-Base interactions energy: -268.661 where: short stacking energy: -115.282 Base-Backbone interact. energy: -0.663 local terms energy: -111.176539 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -33.202 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: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -369.969169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.969169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.135360 (E_RNA) where: Base-Base interactions energy: -255.680 where: short stacking energy: -118.880 Base-Backbone interact. energy: -0.280 local terms energy: -114.175857 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -37.175 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: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -359.892512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.892512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.340124 (E_RNA) where: Base-Base interactions energy: -243.221 where: short stacking energy: -103.926 Base-Backbone interact. energy: 0.858 local terms energy: -117.976550 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -31.757 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -356.564411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.564411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.810792 (E_RNA) where: Base-Base interactions energy: -248.638 where: short stacking energy: -100.583 Base-Backbone interact. energy: -0.003 local terms energy: -108.169997 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -27.581 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: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -348.609685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.609685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.573844 (E_RNA) where: Base-Base interactions energy: -239.771 where: short stacking energy: -111.048 Base-Backbone interact. energy: -0.040 local terms energy: -109.762755 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: 0.964 (S_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: 229 Temperature: 1.250000 Total energy: -339.750425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.750425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.169087 (E_RNA) where: Base-Base interactions energy: -228.832 where: short stacking energy: -98.950 Base-Backbone interact. energy: -0.002 local terms energy: -111.335309 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -30.099 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: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -335.326217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.326217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.708462 (E_RNA) where: Base-Base interactions energy: -225.910 where: short stacking energy: -104.898 Base-Backbone interact. energy: -1.494 local terms energy: -108.305174 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -30.644 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: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -283.422015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.422015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.824825 (E_RNA) where: Base-Base interactions energy: -189.846 where: short stacking energy: -85.169 Base-Backbone interact. energy: -0.006 local terms energy: -93.972568 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -26.175 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -379.923698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.923698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.032897 (E_RNA) where: Base-Base interactions energy: -264.274 where: short stacking energy: -105.848 Base-Backbone interact. energy: -0.467 local terms energy: -115.292499 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -386.719559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.719559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.858212 (E_RNA) where: Base-Base interactions energy: -271.056 where: short stacking energy: -114.268 Base-Backbone interact. energy: 1.563 local terms energy: -117.365516 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -30.500 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -387.097977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.097977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.169517 (E_RNA) where: Base-Base interactions energy: -260.908 where: short stacking energy: -122.465 Base-Backbone interact. energy: -0.860 local terms energy: -125.401372 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -37.846 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: 230 Temperature: 1.050000 Total energy: -368.145480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.145480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.607170 (E_RNA) where: Base-Base interactions energy: -248.238 where: short stacking energy: -114.326 Base-Backbone interact. energy: -0.039 local terms energy: -120.329973 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -31.307 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -360.824766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.824766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.064188 (E_RNA) where: Base-Base interactions energy: -245.363 where: short stacking energy: -111.528 Base-Backbone interact. energy: 0.281 local terms energy: -115.982196 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -33.750 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: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -360.656599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.656599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.148126 (E_RNA) where: Base-Base interactions energy: -241.559 where: short stacking energy: -100.148 Base-Backbone interact. energy: -0.083 local terms energy: -119.506968 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -34.148 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -349.633620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.633620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.969009 (E_RNA) where: Base-Base interactions energy: -231.968 where: short stacking energy: -98.527 Base-Backbone interact. energy: -0.040 local terms energy: -117.960747 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -31.077 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -343.177882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.177882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.437803 (E_RNA) where: Base-Base interactions energy: -238.657 where: short stacking energy: -106.301 Base-Backbone interact. energy: -0.313 local terms energy: -104.467989 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -34.079 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -326.009743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.009743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.227985 (E_RNA) where: Base-Base interactions energy: -234.699 where: short stacking energy: -99.185 Base-Backbone interact. energy: -0.135 local terms energy: -91.393603 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -26.243 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -340.609718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.609718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.808425 (E_RNA) where: Base-Base interactions energy: -227.292 where: short stacking energy: -98.862 Base-Backbone interact. energy: -0.120 local terms energy: -113.395879 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -33.014 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: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -388.243559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.243559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.357511 (E_RNA) where: Base-Base interactions energy: -270.152 where: short stacking energy: -117.149 Base-Backbone interact. energy: -0.821 local terms energy: -117.384078 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -33.520 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -382.985173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.985173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.049742 (E_RNA) where: Base-Base interactions energy: -260.447 where: short stacking energy: -112.671 Base-Backbone interact. energy: -0.163 local terms energy: -122.439508 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -37.119 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: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -379.280485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.280485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.367174 (E_RNA) where: Base-Base interactions energy: -253.579 where: short stacking energy: -112.332 Base-Backbone interact. energy: -0.637 local terms energy: -125.151625 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -361.674224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.674224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.969330 (E_RNA) where: Base-Base interactions energy: -249.295 where: short stacking energy: -117.795 Base-Backbone interact. energy: -0.405 local terms energy: -112.269084 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -33.837 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -362.339985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.339985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.500710 (E_RNA) where: Base-Base interactions energy: -242.749 where: short stacking energy: -106.242 Base-Backbone interact. energy: -1.058 local terms energy: -118.694170 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -361.237600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.237600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.325205 (E_RNA) where: Base-Base interactions energy: -248.952 where: short stacking energy: -110.555 Base-Backbone interact. energy: -0.017 local terms energy: -112.355879 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -31.174 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: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -353.584934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.584934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.676710 (E_RNA) where: Base-Base interactions energy: -239.192 where: short stacking energy: -100.153 Base-Backbone interact. energy: -0.713 local terms energy: -113.771927 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -29.923 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -341.584573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.584573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.683433 (E_RNA) where: Base-Base interactions energy: -243.711 where: short stacking energy: -106.989 Base-Backbone interact. energy: -0.015 local terms energy: -97.956934 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -9.014 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -35.261 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -327.950482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.950482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.189951 (E_RNA) where: Base-Base interactions energy: -227.619 where: short stacking energy: -99.445 Base-Backbone interact. energy: -0.017 local terms energy: -100.553823 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -33.788 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: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -324.835506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.835506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.404268 (E_RNA) where: Base-Base interactions energy: -224.075 where: short stacking energy: -95.193 Base-Backbone interact. energy: -0.902 local terms energy: -100.427005 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -4.920 tors. eta vs tors. theta energy: -33.647 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: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -379.520264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.520264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.620442 (E_RNA) where: Base-Base interactions energy: -255.812 where: short stacking energy: -120.923 Base-Backbone interact. energy: -0.238 local terms energy: -123.570525 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -35.134 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: 232 Temperature: 0.950000 Total energy: -385.429732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.429732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.470919 (E_RNA) where: Base-Base interactions energy: -262.145 where: short stacking energy: -119.340 Base-Backbone interact. energy: -0.050 local terms energy: -123.276015 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -38.219 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: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -373.746657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.746657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.973081 (E_RNA) where: Base-Base interactions energy: -253.496 where: short stacking energy: -115.676 Base-Backbone interact. energy: -0.090 local terms energy: -120.387471 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -34.866 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: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -362.721713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.721713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.851380 (E_RNA) where: Base-Base interactions energy: -238.629 where: short stacking energy: -100.952 Base-Backbone interact. energy: -0.106 local terms energy: -124.116046 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -32.643 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -357.669788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.669788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.095922 (E_RNA) where: Base-Base interactions energy: -245.238 where: short stacking energy: -105.760 Base-Backbone interact. energy: -0.047 local terms energy: -112.810999 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -32.195 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -364.109829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.109829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.201121 (E_RNA) where: Base-Base interactions energy: -252.401 where: short stacking energy: -107.326 Base-Backbone interact. energy: -0.002 local terms energy: -111.797752 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -32.608 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: 232 Temperature: 1.200000 Total energy: -357.525443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.525443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.859408 (E_RNA) where: Base-Base interactions energy: -236.394 where: short stacking energy: -107.802 Base-Backbone interact. energy: -0.006 local terms energy: -121.459530 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -340.470872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.470872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.744398 (E_RNA) where: Base-Base interactions energy: -237.987 where: short stacking energy: -103.740 Base-Backbone interact. energy: -0.533 local terms energy: -102.225113 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -33.414 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -332.824908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.824908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.890751 (E_RNA) where: Base-Base interactions energy: -235.843 where: short stacking energy: -100.807 Base-Backbone interact. energy: -0.035 local terms energy: -97.012372 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -27.878 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -326.257437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.257437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.673893 (E_RNA) where: Base-Base interactions energy: -222.064 where: short stacking energy: -96.021 Base-Backbone interact. energy: -0.060 local terms energy: -104.549350 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -28.480 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -388.718205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.718205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.033470 (E_RNA) where: Base-Base interactions energy: -260.776 where: short stacking energy: -120.445 Base-Backbone interact. energy: -1.553 local terms energy: -126.705394 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -374.907722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.907722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.145359 (E_RNA) where: Base-Base interactions energy: -249.078 where: short stacking energy: -110.169 Base-Backbone interact. energy: -0.792 local terms energy: -125.274850 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -30.539 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: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -383.585778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.585778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.824980 (E_RNA) where: Base-Base interactions energy: -260.272 where: short stacking energy: -113.269 Base-Backbone interact. energy: -0.553 local terms energy: -123.000525 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -376.274403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.274403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.389399 (E_RNA) where: Base-Base interactions energy: -254.030 where: short stacking energy: -111.393 Base-Backbone interact. energy: -0.628 local terms energy: -121.731622 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -363.292352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.292352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.814372 (E_RNA) where: Base-Base interactions energy: -251.212 where: short stacking energy: -112.297 Base-Backbone interact. energy: -0.576 local terms energy: -112.026378 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -33.907 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -377.423771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.423771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.751996 (E_RNA) where: Base-Base interactions energy: -256.351 where: short stacking energy: -119.853 Base-Backbone interact. energy: -1.455 local terms energy: -119.945839 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -348.889217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.889217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.271489 (E_RNA) where: Base-Base interactions energy: -240.342 where: short stacking energy: -105.170 Base-Backbone interact. energy: -0.135 local terms energy: -108.794774 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -29.996 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -345.157388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.157388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.467193 (E_RNA) where: Base-Base interactions energy: -226.806 where: short stacking energy: -99.326 Base-Backbone interact. energy: -0.186 local terms energy: -118.474827 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -33.420 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -318.514715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.514715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.739828 (E_RNA) where: Base-Base interactions energy: -219.051 where: short stacking energy: -100.228 Base-Backbone interact. energy: -0.001 local terms energy: -99.686849 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -26.299 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: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -331.314887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.314887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.577506 (E_RNA) where: Base-Base interactions energy: -230.411 where: short stacking energy: -94.918 Base-Backbone interact. energy: -0.048 local terms energy: -101.118634 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -25.814 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -381.611887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.611887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.927080 (E_RNA) where: Base-Base interactions energy: -262.422 where: short stacking energy: -114.111 Base-Backbone interact. energy: -1.025 local terms energy: -118.479639 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -32.845 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -375.676724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.676724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.795924 (E_RNA) where: Base-Base interactions energy: -255.869 where: short stacking energy: -112.451 Base-Backbone interact. energy: -0.043 local terms energy: -119.883317 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -34.567 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: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -379.741595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.741595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.848495 (E_RNA) where: Base-Base interactions energy: -261.333 where: short stacking energy: -112.005 Base-Backbone interact. energy: -0.666 local terms energy: -117.849266 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -370.432372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.432372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.635673 (E_RNA) where: Base-Base interactions energy: -256.046 where: short stacking energy: -109.428 Base-Backbone interact. energy: -0.372 local terms energy: -114.217795 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -32.829 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: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -362.807722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.807722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.280145 (E_RNA) where: Base-Base interactions energy: -250.600 where: short stacking energy: -111.420 Base-Backbone interact. energy: -0.288 local terms energy: -112.391640 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -34.354 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: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -355.231136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.231136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.559157 (E_RNA) where: Base-Base interactions energy: -248.434 where: short stacking energy: -106.655 Base-Backbone interact. energy: -0.669 local terms energy: -106.455402 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -345.965594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.965594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.102650 (E_RNA) where: Base-Base interactions energy: -234.725 where: short stacking energy: -103.560 Base-Backbone interact. energy: -0.198 local terms energy: -111.179153 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -32.063 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: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -333.603302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.603302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.713706 (E_RNA) where: Base-Base interactions energy: -229.758 where: short stacking energy: -96.252 Base-Backbone interact. energy: -0.182 local terms energy: -103.773079 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -28.948 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: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -341.502073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.502073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.771466 (E_RNA) where: Base-Base interactions energy: -241.844 where: short stacking energy: -110.797 Base-Backbone interact. energy: -0.054 local terms energy: -99.873745 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -10.263 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -36.497 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: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -348.497574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.497574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.858482 (E_RNA) where: Base-Base interactions energy: -243.594 where: short stacking energy: -110.707 Base-Backbone interact. energy: -0.004 local terms energy: -105.260526 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -399.063550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.063550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.121471 (E_RNA) where: Base-Base interactions energy: -270.136 where: short stacking energy: -123.501 Base-Backbone interact. energy: -2.506 local terms energy: -126.479291 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -390.953978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.953978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.125985 (E_RNA) where: Base-Base interactions energy: -267.807 where: short stacking energy: -120.724 Base-Backbone interact. energy: -0.001 local terms energy: -123.317698 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -32.924 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -380.069069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.069069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.098633 (E_RNA) where: Base-Base interactions energy: -261.773 where: short stacking energy: -111.378 Base-Backbone interact. energy: -0.581 local terms energy: -117.744998 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -28.707 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -375.937136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.937136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.027054 (E_RNA) where: Base-Base interactions energy: -251.134 where: short stacking energy: -108.686 Base-Backbone interact. energy: -1.209 local terms energy: -123.684262 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -369.427470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.427470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.445325 (E_RNA) where: Base-Base interactions energy: -247.135 where: short stacking energy: -107.340 Base-Backbone interact. energy: -0.580 local terms energy: -122.730879 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -35.300 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -342.258637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.258637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.767187 (E_RNA) where: Base-Base interactions energy: -240.231 where: short stacking energy: -108.531 Base-Backbone interact. energy: -0.025 local terms energy: -102.511215 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -33.863 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: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -339.177630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.177630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.634193 (E_RNA) where: Base-Base interactions energy: -229.836 where: short stacking energy: -95.916 Base-Backbone interact. energy: -0.505 local terms energy: -109.293206 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -30.128 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -332.218504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.218504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.384017 (E_RNA) where: Base-Base interactions energy: -231.690 where: short stacking energy: -97.305 Base-Backbone interact. energy: -0.869 local terms energy: -99.825166 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -8.863 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -28.536 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: 235 Temperature: 1.300000 Total energy: -337.960938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.960938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.064636 (E_RNA) where: Base-Base interactions energy: -234.429 where: short stacking energy: -97.431 Base-Backbone interact. energy: -0.632 local terms energy: -103.003106 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -30.244 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -319.499829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.499829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.884833 (E_RNA) where: Base-Base interactions energy: -216.281 where: short stacking energy: -99.910 Base-Backbone interact. energy: -0.114 local terms energy: -103.490402 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -31.080 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -391.619089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.619089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.781020 (E_RNA) where: Base-Base interactions energy: -262.325 where: short stacking energy: -119.217 Base-Backbone interact. energy: -0.266 local terms energy: -129.190252 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -37.091 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: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -386.645901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.645901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.759387 (E_RNA) where: Base-Base interactions energy: -263.384 where: short stacking energy: -116.279 Base-Backbone interact. energy: -0.596 local terms energy: -122.779297 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -371.803220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.803220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.560049 (E_RNA) where: Base-Base interactions energy: -255.260 where: short stacking energy: -117.405 Base-Backbone interact. energy: -1.392 local terms energy: -115.908861 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -361.592891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.592891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.645767 (E_RNA) where: Base-Base interactions energy: -249.306 where: short stacking energy: -110.201 Base-Backbone interact. energy: 0.536 local terms energy: -112.875129 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -29.737 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: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -361.700866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.700866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.888625 (E_RNA) where: Base-Base interactions energy: -246.139 where: short stacking energy: -110.387 Base-Backbone interact. energy: -0.004 local terms energy: -115.746108 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -344.839660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.839660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.035891 (E_RNA) where: Base-Base interactions energy: -240.645 where: short stacking energy: -103.295 Base-Backbone interact. energy: 0.223 local terms energy: -104.614444 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -32.344 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: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -350.014958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.014958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.401650 (E_RNA) where: Base-Base interactions energy: -235.662 where: short stacking energy: -97.869 Base-Backbone interact. energy: -0.148 local terms energy: -114.592475 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -30.788 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -356.041186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.041186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.055984 (E_RNA) where: Base-Base interactions energy: -242.052 where: short stacking energy: -112.607 Base-Backbone interact. energy: -0.099 local terms energy: -113.904529 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -333.931543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.931543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.399116 (E_RNA) where: Base-Base interactions energy: -225.977 where: short stacking energy: -101.685 Base-Backbone interact. energy: -0.626 local terms energy: -107.796583 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -33.497 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -320.314460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.314460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.671636 (E_RNA) where: Base-Base interactions energy: -215.912 where: short stacking energy: -90.303 Base-Backbone interact. energy: -1.125 local terms energy: -103.635026 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -27.677 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -387.195502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.195502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.388915 (E_RNA) where: Base-Base interactions energy: -261.686 where: short stacking energy: -120.256 Base-Backbone interact. energy: -0.008 local terms energy: -125.694676 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -35.522 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: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -382.798070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.798070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.073236 (E_RNA) where: Base-Base interactions energy: -258.231 where: short stacking energy: -113.976 Base-Backbone interact. energy: -0.002 local terms energy: -124.840359 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -372.812929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.812929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.205794 (E_RNA) where: Base-Base interactions energy: -251.147 where: short stacking energy: -113.097 Base-Backbone interact. energy: -0.013 local terms energy: -122.045128 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -363.553549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.553549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.602948 (E_RNA) where: Base-Base interactions energy: -253.459 where: short stacking energy: -119.920 Base-Backbone interact. energy: -0.091 local terms energy: -110.053511 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -35.268 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -350.034441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.034441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.178618 (E_RNA) where: Base-Base interactions energy: -235.298 where: short stacking energy: -104.788 Base-Backbone interact. energy: -1.175 local terms energy: -113.706199 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -32.556 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: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -353.782395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.782395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.808782 (E_RNA) where: Base-Base interactions energy: -239.262 where: short stacking energy: -110.066 Base-Backbone interact. energy: -0.128 local terms energy: -114.419462 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -34.973 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: 237 Temperature: 1.200000 Total energy: -331.934269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.934269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.153977 (E_RNA) where: Base-Base interactions energy: -230.948 where: short stacking energy: -102.030 Base-Backbone interact. energy: 1.362 local terms energy: -102.568336 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -30.351 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -362.792578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.792578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.018628 (E_RNA) where: Base-Base interactions energy: -246.905 where: short stacking energy: -105.601 Base-Backbone interact. energy: -0.078 local terms energy: -116.035687 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -34.583 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: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -334.813690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.813690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.303170 (E_RNA) where: Base-Base interactions energy: -245.186 where: short stacking energy: -108.897 Base-Backbone interact. energy: -0.019 local terms energy: -91.098179 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -29.993 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -325.613243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.613243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.281386 (E_RNA) where: Base-Base interactions energy: -228.257 where: short stacking energy: -100.354 Base-Backbone interact. energy: -0.849 local terms energy: -97.175595 where: bonds (distance) C4'-P energy: -10.521 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -28.876 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: 238 Temperature: 0.900000 Total energy: -401.593745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.593745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.906312 (E_RNA) where: Base-Base interactions energy: -274.966 where: short stacking energy: -122.632 Base-Backbone interact. energy: -0.597 local terms energy: -126.343014 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -34.221 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -385.142812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.142812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.396916 (E_RNA) where: Base-Base interactions energy: -263.249 where: short stacking energy: -115.624 Base-Backbone interact. energy: -0.003 local terms energy: -122.145473 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -35.224 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: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -372.198989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.198989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.428669 (E_RNA) where: Base-Base interactions energy: -255.935 where: short stacking energy: -116.582 Base-Backbone interact. energy: -0.141 local terms energy: -116.352333 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -31.534 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -375.193623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.193623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.256463 (E_RNA) where: Base-Base interactions energy: -259.709 where: short stacking energy: -117.516 Base-Backbone interact. energy: -0.597 local terms energy: -114.950687 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -364.022841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.022841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.272748 (E_RNA) where: Base-Base interactions energy: -244.860 where: short stacking energy: -107.637 Base-Backbone interact. energy: -0.001 local terms energy: -119.412272 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -32.079 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: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -347.506214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.506214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.085565 (E_RNA) where: Base-Base interactions energy: -236.555 where: short stacking energy: -101.989 Base-Backbone interact. energy: -0.089 local terms energy: -111.442006 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -27.799 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: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -344.017868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.017868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.464573 (E_RNA) where: Base-Base interactions energy: -239.393 where: short stacking energy: -111.456 Base-Backbone interact. energy: -0.009 local terms energy: -105.062433 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -30.662 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -333.054783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.054783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.241905 (E_RNA) where: Base-Base interactions energy: -236.306 where: short stacking energy: -105.846 Base-Backbone interact. energy: -0.266 local terms energy: -96.670153 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -27.709 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -317.309096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.309096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.493199 (E_RNA) where: Base-Base interactions energy: -218.337 where: short stacking energy: -95.516 Base-Backbone interact. energy: -0.109 local terms energy: -99.047270 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -30.671 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -315.481937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.481937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.670618 (E_RNA) where: Base-Base interactions energy: -230.622 where: short stacking energy: -99.271 Base-Backbone interact. energy: -0.257 local terms energy: -84.791200 where: bonds (distance) C4'-P energy: -10.032 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -29.742 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -396.928070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.928070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.004734 (E_RNA) where: Base-Base interactions energy: -271.524 where: short stacking energy: -119.788 Base-Backbone interact. energy: -0.001 local terms energy: -125.480009 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -35.573 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: 239 Temperature: 0.950000 Total energy: -386.491011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.491011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.511060 (E_RNA) where: Base-Base interactions energy: -263.410 where: short stacking energy: -111.282 Base-Backbone interact. energy: -0.048 local terms energy: -123.053652 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -31.070 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: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -383.866591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.866591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.052081 (E_RNA) where: Base-Base interactions energy: -259.073 where: short stacking energy: -120.495 Base-Backbone interact. energy: -0.434 local terms energy: -124.544850 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -36.448 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: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -372.352010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.352010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.480751 (E_RNA) where: Base-Base interactions energy: -251.483 where: short stacking energy: -110.230 Base-Backbone interact. energy: -0.435 local terms energy: -120.563445 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -369.543405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.543405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.764594 (E_RNA) where: Base-Base interactions energy: -251.381 where: short stacking energy: -122.660 Base-Backbone interact. energy: -0.010 local terms energy: -118.373734 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -31.495 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: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -349.334360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.334360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.477815 (E_RNA) where: Base-Base interactions energy: -236.988 where: short stacking energy: -100.842 Base-Backbone interact. energy: -0.281 local terms energy: -112.208099 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -32.031 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -346.643870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.643870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.900847 (E_RNA) where: Base-Base interactions energy: -228.512 where: short stacking energy: -97.221 Base-Backbone interact. energy: -0.180 local terms energy: -118.209325 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -32.055 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: 239 Temperature: 1.250000 Total energy: -341.926032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.926032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.411055 (E_RNA) where: Base-Base interactions energy: -236.946 where: short stacking energy: -107.505 Base-Backbone interact. energy: -0.675 local terms energy: -104.790043 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -32.438 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -337.332881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.332881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.458530 (E_RNA) where: Base-Base interactions energy: -234.360 where: short stacking energy: -100.167 Base-Backbone interact. energy: -0.119 local terms energy: -102.979591 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -32.585 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: 239 Temperature: 1.350000 Total energy: -322.699645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.699645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.746918 (E_RNA) where: Base-Base interactions energy: -213.550 where: short stacking energy: -93.263 Base-Backbone interact. energy: -0.021 local terms energy: -110.176027 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -30.429 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -403.399263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.399263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.504572 (E_RNA) where: Base-Base interactions energy: -277.500 where: short stacking energy: -121.941 Base-Backbone interact. energy: 0.228 local terms energy: -126.232090 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -36.386 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: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -379.584155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.584155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.658522 (E_RNA) where: Base-Base interactions energy: -263.036 where: short stacking energy: -113.570 Base-Backbone interact. energy: -0.006 local terms energy: -116.616889 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -30.099 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: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -378.939604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.939604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.036177 (E_RNA) where: Base-Base interactions energy: -258.861 where: short stacking energy: -116.917 Base-Backbone interact. energy: -0.080 local terms energy: -120.095092 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -36.466 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: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -379.021732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.021732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.057805 (E_RNA) where: Base-Base interactions energy: -257.842 where: short stacking energy: -116.212 Base-Backbone interact. energy: -0.655 local terms energy: -120.561497 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -38.574 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: 240 Temperature: 1.100000 Total energy: -363.658666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.658666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.843711 (E_RNA) where: Base-Base interactions energy: -249.405 where: short stacking energy: -115.504 Base-Backbone interact. energy: -0.066 local terms energy: -114.372758 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -33.344 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -363.462144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.462144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.763729 (E_RNA) where: Base-Base interactions energy: -251.406 where: short stacking energy: -115.112 Base-Backbone interact. energy: 2.094 local terms energy: -114.452245 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -348.752986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.752986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.859616 (E_RNA) where: Base-Base interactions energy: -238.479 where: short stacking energy: -99.263 Base-Backbone interact. energy: -0.009 local terms energy: -110.371436 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -32.291 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -339.981117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.981117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.125634 (E_RNA) where: Base-Base interactions energy: -231.706 where: short stacking energy: -98.976 Base-Backbone interact. energy: -0.379 local terms energy: -108.040573 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -32.134 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: 240 Temperature: 1.300000 Total energy: -335.830015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.830015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.264306 (E_RNA) where: Base-Base interactions energy: -241.058 where: short stacking energy: -107.820 Base-Backbone interact. energy: -0.021 local terms energy: -95.185300 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -14.211 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -32.810 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -299.857447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.857447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.461633 (E_RNA) where: Base-Base interactions energy: -202.409 where: short stacking energy: -84.515 Base-Backbone interact. energy: -0.064 local terms energy: -97.988533 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -9.865 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -32.386 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -393.363031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.363031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.430163 (E_RNA) where: Base-Base interactions energy: -264.851 where: short stacking energy: -121.070 Base-Backbone interact. energy: -0.000 local terms energy: -128.578806 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -36.550 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: 241 Temperature: 0.950000 Total energy: -391.328022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.328022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.535418 (E_RNA) where: Base-Base interactions energy: -261.890 where: short stacking energy: -120.331 Base-Backbone interact. energy: -0.353 local terms energy: -129.292316 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -40.007 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: 241 Temperature: 1.000000 Total energy: -377.777071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.777071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.903733 (E_RNA) where: Base-Base interactions energy: -257.416 where: short stacking energy: -116.583 Base-Backbone interact. energy: 1.110 local terms energy: -121.596815 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -35.434 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -369.388883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.388883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.527923 (E_RNA) where: Base-Base interactions energy: -249.904 where: short stacking energy: -102.752 Base-Backbone interact. energy: -0.739 local terms energy: -118.885336 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -31.902 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -353.393795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.393795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.565504 (E_RNA) where: Base-Base interactions energy: -250.450 where: short stacking energy: -104.015 Base-Backbone interact. energy: -0.329 local terms energy: -102.786779 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -31.750 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -347.788860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.788860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.925987 (E_RNA) where: Base-Base interactions energy: -241.130 where: short stacking energy: -106.334 Base-Backbone interact. energy: -0.376 local terms energy: -106.420121 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -27.307 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -353.555288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.555288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.671562 (E_RNA) where: Base-Base interactions energy: -242.482 where: short stacking energy: -104.643 Base-Backbone interact. energy: -0.058 local terms energy: -111.131846 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -34.214 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: 241 Temperature: 1.250000 Total energy: -346.814423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.814423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.975505 (E_RNA) where: Base-Base interactions energy: -243.976 where: short stacking energy: -110.306 Base-Backbone interact. energy: -0.504 local terms energy: -102.496309 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -29.503 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: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -321.666110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.666110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.055909 (E_RNA) where: Base-Base interactions energy: -215.837 where: short stacking energy: -94.592 Base-Backbone interact. energy: -0.135 local terms energy: -106.083522 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -14.766 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -31.777 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -312.998870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.998870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.809892 (E_RNA) where: Base-Base interactions energy: -213.846 where: short stacking energy: -91.681 Base-Backbone interact. energy: -1.095 local terms energy: -98.868511 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -24.999 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -381.568393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.568393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.003579 (E_RNA) where: Base-Base interactions energy: -260.904 where: short stacking energy: -114.682 Base-Backbone interact. energy: -0.003 local terms energy: -121.096785 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -35.215 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: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -385.282099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.282099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.326279 (E_RNA) where: Base-Base interactions energy: -262.382 where: short stacking energy: -119.587 Base-Backbone interact. energy: -0.007 local terms energy: -122.936649 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -34.735 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: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -384.418167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.418167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.472789 (E_RNA) where: Base-Base interactions energy: -265.314 where: short stacking energy: -116.372 Base-Backbone interact. energy: 0.915 local terms energy: -120.073663 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -31.113 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -363.844198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.844198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.119565 (E_RNA) where: Base-Base interactions energy: -248.181 where: short stacking energy: -110.668 Base-Backbone interact. energy: -0.466 local terms energy: -115.472292 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -32.530 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -376.119125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.119125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.555632 (E_RNA) where: Base-Base interactions energy: -259.653 where: short stacking energy: -120.510 Base-Backbone interact. energy: -0.106 local terms energy: -116.796125 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -352.693420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.693420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.850950 (E_RNA) where: Base-Base interactions energy: -235.934 where: short stacking energy: -105.331 Base-Backbone interact. energy: -0.015 local terms energy: -116.902303 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -34.690 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: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -354.614253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.614253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.026010 (E_RNA) where: Base-Base interactions energy: -241.844 where: short stacking energy: -104.234 Base-Backbone interact. energy: -0.284 local terms energy: -112.898225 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -31.491 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -354.928975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.928975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.943464 (E_RNA) where: Base-Base interactions energy: -237.499 where: short stacking energy: -110.633 Base-Backbone interact. energy: -0.793 local terms energy: -117.651282 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -34.620 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -335.042830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.042830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.574678 (E_RNA) where: Base-Base interactions energy: -228.052 where: short stacking energy: -94.351 Base-Backbone interact. energy: -0.002 local terms energy: -107.520684 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -30.713 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -320.805241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.805241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.142153 (E_RNA) where: Base-Base interactions energy: -220.984 where: short stacking energy: -99.951 Base-Backbone interact. energy: -0.002 local terms energy: -100.156009 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -26.997 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -392.423421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.423421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.558446 (E_RNA) where: Base-Base interactions energy: -263.909 where: short stacking energy: -111.777 Base-Backbone interact. energy: -0.908 local terms energy: -127.742321 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -32.234 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -389.151530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.151530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.201350 (E_RNA) where: Base-Base interactions energy: -267.855 where: short stacking energy: -121.239 Base-Backbone interact. energy: -0.128 local terms energy: -121.218035 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -38.097 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: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -377.216516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.216516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.246867 (E_RNA) where: Base-Base interactions energy: -259.641 where: short stacking energy: -113.645 Base-Backbone interact. energy: -0.001 local terms energy: -117.604872 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -367.767765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.767765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.152037 (E_RNA) where: Base-Base interactions energy: -246.809 where: short stacking energy: -109.069 Base-Backbone interact. energy: -0.019 local terms energy: -121.323785 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -367.387102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.387102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.579855 (E_RNA) where: Base-Base interactions energy: -244.021 where: short stacking energy: -105.249 Base-Backbone interact. energy: 0.351 local terms energy: -123.909435 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -31.877 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: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -350.197180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.197180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.576686 (E_RNA) where: Base-Base interactions energy: -227.869 where: short stacking energy: -102.386 Base-Backbone interact. energy: -0.002 local terms energy: -122.706150 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -35.640 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: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -338.232947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.232947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.483910 (E_RNA) where: Base-Base interactions energy: -238.137 where: short stacking energy: -95.199 Base-Backbone interact. energy: 0.885 local terms energy: -101.231334 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -30.050 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: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -348.613154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.613154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.134379 (E_RNA) where: Base-Base interactions energy: -235.085 where: short stacking energy: -106.207 Base-Backbone interact. energy: -0.213 local terms energy: -113.836381 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -35.846 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: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -341.615841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.615841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.051214 (E_RNA) where: Base-Base interactions energy: -230.903 where: short stacking energy: -104.559 Base-Backbone interact. energy: -0.343 local terms energy: -110.804541 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -33.113 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -320.169007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.169007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.476861 (E_RNA) where: Base-Base interactions energy: -221.418 where: short stacking energy: -98.498 Base-Backbone interact. energy: -0.247 local terms energy: -98.811324 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -29.746 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -396.030675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.030675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.082046 (E_RNA) where: Base-Base interactions energy: -263.883 where: short stacking energy: -120.974 Base-Backbone interact. energy: -0.049 local terms energy: -132.150064 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -36.483 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: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -379.901421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.901421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.978661 (E_RNA) where: Base-Base interactions energy: -262.511 where: short stacking energy: -114.310 Base-Backbone interact. energy: -0.028 local terms energy: -117.440062 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -369.368525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.368525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.461718 (E_RNA) where: Base-Base interactions energy: -250.280 where: short stacking energy: -114.508 Base-Backbone interact. energy: -0.028 local terms energy: -119.153329 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -30.129 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: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -370.405681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.405681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.440621 (E_RNA) where: Base-Base interactions energy: -259.533 where: short stacking energy: -111.912 Base-Backbone interact. energy: -0.008 local terms energy: -110.899746 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -29.976 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: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -362.376724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.376724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.409094 (E_RNA) where: Base-Base interactions energy: -249.233 where: short stacking energy: -117.259 Base-Backbone interact. energy: -0.003 local terms energy: -113.173351 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -33.790 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -344.271256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.271256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.440568 (E_RNA) where: Base-Base interactions energy: -239.850 where: short stacking energy: -104.861 Base-Backbone interact. energy: 1.032 local terms energy: -105.622851 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -29.780 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -349.909613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.909613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.987158 (E_RNA) where: Base-Base interactions energy: -243.874 where: short stacking energy: -106.305 Base-Backbone interact. energy: 0.097 local terms energy: -106.209329 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -34.163 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: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -338.219005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.219005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.664009 (E_RNA) where: Base-Base interactions energy: -235.575 where: short stacking energy: -104.811 Base-Backbone interact. energy: -0.060 local terms energy: -103.028780 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -30.563 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -334.626935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.626935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.203441 (E_RNA) where: Base-Base interactions energy: -239.860 where: short stacking energy: -101.003 Base-Backbone interact. energy: -0.032 local terms energy: -95.311003 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -337.081627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.081627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.231667 (E_RNA) where: Base-Base interactions energy: -230.821 where: short stacking energy: -98.353 Base-Backbone interact. energy: -0.133 local terms energy: -106.277719 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -28.809 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: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -396.305522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.305522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.809482 (E_RNA) where: Base-Base interactions energy: -266.173 where: short stacking energy: -118.279 Base-Backbone interact. energy: -0.023 local terms energy: -130.613154 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -34.105 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -395.153563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.153563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.336115 (E_RNA) where: Base-Base interactions energy: -271.910 where: short stacking energy: -127.430 Base-Backbone interact. energy: -0.001 local terms energy: -123.426077 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -34.187 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -386.467176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.467176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.600403 (E_RNA) where: Base-Base interactions energy: -266.659 where: short stacking energy: -127.403 Base-Backbone interact. energy: -0.737 local terms energy: -119.204879 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -38.778 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: 245 Temperature: 1.050000 Total energy: -377.805188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.805188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.937182 (E_RNA) where: Base-Base interactions energy: -257.802 where: short stacking energy: -117.968 Base-Backbone interact. energy: -0.176 local terms energy: -119.959491 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -34.926 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: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -362.781188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.781188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.141078 (E_RNA) where: Base-Base interactions energy: -239.133 where: short stacking energy: -107.469 Base-Backbone interact. energy: -0.008 local terms energy: -124.000446 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -361.680914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.680914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.725511 (E_RNA) where: Base-Base interactions energy: -241.098 where: short stacking energy: -111.080 Base-Backbone interact. energy: -0.402 local terms energy: -120.225237 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -343.337822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.337822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.473128 (E_RNA) where: Base-Base interactions energy: -241.648 where: short stacking energy: -111.656 Base-Backbone interact. energy: -0.144 local terms energy: -101.681282 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -33.161 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -350.629232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.629232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.731053 (E_RNA) where: Base-Base interactions energy: -237.980 where: short stacking energy: -112.104 Base-Backbone interact. energy: -0.101 local terms energy: -112.649400 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -338.481573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.481573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.583658 (E_RNA) where: Base-Base interactions energy: -229.982 where: short stacking energy: -102.008 Base-Backbone interact. energy: -0.111 local terms energy: -108.490056 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -13.328 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: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -323.872974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.872974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.054444 (E_RNA) where: Base-Base interactions energy: -233.602 where: short stacking energy: -101.111 Base-Backbone interact. energy: -0.228 local terms energy: -90.223671 where: bonds (distance) C4'-P energy: -7.010 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -4.642 tors. eta vs tors. theta energy: -30.863 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -394.264122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.264122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.343741 (E_RNA) where: Base-Base interactions energy: -266.510 where: short stacking energy: -118.794 Base-Backbone interact. energy: -0.007 local terms energy: -127.826849 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -386.631953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.631953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.745979 (E_RNA) where: Base-Base interactions energy: -259.940 where: short stacking energy: -114.296 Base-Backbone interact. energy: -0.486 local terms energy: -126.319841 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -380.753652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.753652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.876893 (E_RNA) where: Base-Base interactions energy: -265.729 where: short stacking energy: -121.834 Base-Backbone interact. energy: -0.063 local terms energy: -115.085321 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -36.891 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: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -380.752329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.752329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.934946 (E_RNA) where: Base-Base interactions energy: -259.551 where: short stacking energy: -116.704 Base-Backbone interact. energy: 0.837 local terms energy: -122.220813 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -357.333805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.333805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.596086 (E_RNA) where: Base-Base interactions energy: -239.394 where: short stacking energy: -108.070 Base-Backbone interact. energy: 0.475 local terms energy: -118.677065 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -30.813 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -359.444688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.444688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.480851 (E_RNA) where: Base-Base interactions energy: -245.208 where: short stacking energy: -113.159 Base-Backbone interact. energy: -0.591 local terms energy: -113.681375 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -37.944 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: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -353.031753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.031753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.168736 (E_RNA) where: Base-Base interactions energy: -240.569 where: short stacking energy: -103.449 Base-Backbone interact. energy: -0.002 local terms energy: -112.597023 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -29.200 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: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -355.750963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.750963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.898532 (E_RNA) where: Base-Base interactions energy: -238.706 where: short stacking energy: -110.334 Base-Backbone interact. energy: -0.911 local terms energy: -116.281823 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -327.247932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.247932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.337940 (E_RNA) where: Base-Base interactions energy: -227.080 where: short stacking energy: -97.546 Base-Backbone interact. energy: -0.458 local terms energy: -99.799647 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -24.549 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: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -325.037543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.037543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.320699 (E_RNA) where: Base-Base interactions energy: -227.700 where: short stacking energy: -96.711 Base-Backbone interact. energy: -0.259 local terms energy: -97.361737 where: bonds (distance) C4'-P energy: -10.389 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -31.114 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -392.681519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.681519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.024825 (E_RNA) where: Base-Base interactions energy: -266.930 where: short stacking energy: -122.359 Base-Backbone interact. energy: -0.596 local terms energy: -125.499019 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -383.133050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.133050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.165972 (E_RNA) where: Base-Base interactions energy: -263.546 where: short stacking energy: -110.040 Base-Backbone interact. energy: -0.068 local terms energy: -119.552137 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -387.292384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.292384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.453898 (E_RNA) where: Base-Base interactions energy: -268.812 where: short stacking energy: -115.129 Base-Backbone interact. energy: -0.004 local terms energy: -118.637139 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -33.222 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: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -361.318481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.318481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.496111 (E_RNA) where: Base-Base interactions energy: -257.575 where: short stacking energy: -102.352 Base-Backbone interact. energy: 0.711 local terms energy: -104.632537 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -30.788 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: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -364.237108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.237108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.996688 (E_RNA) where: Base-Base interactions energy: -245.278 where: short stacking energy: -121.042 Base-Backbone interact. energy: -0.078 local terms energy: -119.640584 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -350.892616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.892616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.192571 (E_RNA) where: Base-Base interactions energy: -226.980 where: short stacking energy: -97.864 Base-Backbone interact. energy: -0.075 local terms energy: -124.137952 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -34.635 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: 247 Temperature: 1.200000 Total energy: -352.938244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.938244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.153389 (E_RNA) where: Base-Base interactions energy: -250.361 where: short stacking energy: -106.227 Base-Backbone interact. energy: 0.063 local terms energy: -102.855272 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -28.858 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: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -348.100586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.100586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.289725 (E_RNA) where: Base-Base interactions energy: -246.286 where: short stacking energy: -105.375 Base-Backbone interact. energy: -0.095 local terms energy: -101.909040 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -31.361 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: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -323.653405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.653405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.699964 (E_RNA) where: Base-Base interactions energy: -210.523 where: short stacking energy: -82.743 Base-Backbone interact. energy: 0.101 local terms energy: -113.278344 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -29.068 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: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -325.418932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.418932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.563762 (E_RNA) where: Base-Base interactions energy: -221.199 where: short stacking energy: -99.153 Base-Backbone interact. energy: -0.010 local terms energy: -104.355084 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -32.936 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -397.173175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.173175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.593056 (E_RNA) where: Base-Base interactions energy: -271.134 where: short stacking energy: -127.058 Base-Backbone interact. energy: -0.002 local terms energy: -126.456580 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -35.001 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: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -388.101386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.101386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.258374 (E_RNA) where: Base-Base interactions energy: -263.229 where: short stacking energy: -122.927 Base-Backbone interact. energy: -0.023 local terms energy: -125.005764 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -37.347 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: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -375.259347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.259347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.467733 (E_RNA) where: Base-Base interactions energy: -262.566 where: short stacking energy: -115.654 Base-Backbone interact. energy: -0.003 local terms energy: -112.898821 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -33.541 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: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -363.961725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.961725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.047375 (E_RNA) where: Base-Base interactions energy: -252.330 where: short stacking energy: -110.498 Base-Backbone interact. energy: -0.176 local terms energy: -111.541594 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -30.149 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -365.133144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.133144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.264539 (E_RNA) where: Base-Base interactions energy: -250.016 where: short stacking energy: -99.818 Base-Backbone interact. energy: -0.332 local terms energy: -114.916859 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -30.931 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: 248 Temperature: 1.150000 Total energy: -347.978478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.978478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.671149 (E_RNA) where: Base-Base interactions energy: -240.735 where: short stacking energy: -104.662 Base-Backbone interact. energy: -0.098 local terms energy: -107.838545 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -30.796 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: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -355.270765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.270765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.553616 (E_RNA) where: Base-Base interactions energy: -242.799 where: short stacking energy: -109.502 Base-Backbone interact. energy: -0.591 local terms energy: -112.163410 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -319.650701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.650701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.519308 (E_RNA) where: Base-Base interactions energy: -219.273 where: short stacking energy: -95.182 Base-Backbone interact. energy: -0.237 local terms energy: -101.009841 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -28.795 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: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -342.742815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.742815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.376996 (E_RNA) where: Base-Base interactions energy: -228.286 where: short stacking energy: -91.653 Base-Backbone interact. energy: -1.053 local terms energy: -114.037242 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -32.245 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -289.875081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.875081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.251851 (E_RNA) where: Base-Base interactions energy: -198.557 where: short stacking energy: -80.641 Base-Backbone interact. energy: -0.453 local terms energy: -91.242077 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -20.428 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -389.536534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.536534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.584832 (E_RNA) where: Base-Base interactions energy: -264.887 where: short stacking energy: -119.593 Base-Backbone interact. energy: -0.383 local terms energy: -124.315059 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -38.490 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: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -381.946471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.946471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.081603 (E_RNA) where: Base-Base interactions energy: -260.387 where: short stacking energy: -120.284 Base-Backbone interact. energy: -0.616 local terms energy: -121.078733 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -36.927 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: 249 Temperature: 1.000000 Total energy: -372.829635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.829635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.942048 (E_RNA) where: Base-Base interactions energy: -258.166 where: short stacking energy: -115.084 Base-Backbone interact. energy: -0.606 local terms energy: -114.169786 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -33.587 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: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -370.008921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.008921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.083695 (E_RNA) where: Base-Base interactions energy: -248.920 where: short stacking energy: -109.472 Base-Backbone interact. energy: -1.054 local terms energy: -120.109399 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -35.052 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: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -358.442279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.442279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.600288 (E_RNA) where: Base-Base interactions energy: -239.528 where: short stacking energy: -104.823 Base-Backbone interact. energy: -0.019 local terms energy: -119.053561 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -17.093 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: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -362.435102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.435102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.809829 (E_RNA) where: Base-Base interactions energy: -247.289 where: short stacking energy: -110.428 Base-Backbone interact. energy: -0.009 local terms energy: -115.511061 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -35.064 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: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -357.357999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.357999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.366754 (E_RNA) where: Base-Base interactions energy: -252.176 where: short stacking energy: -115.159 Base-Backbone interact. energy: -0.005 local terms energy: -105.185095 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -340.574737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.574737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.672209 (E_RNA) where: Base-Base interactions energy: -229.066 where: short stacking energy: -96.088 Base-Backbone interact. energy: -0.564 local terms energy: -111.042042 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -29.220 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -320.684961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.684961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.818104 (E_RNA) where: Base-Base interactions energy: -218.342 where: short stacking energy: -88.563 Base-Backbone interact. energy: -0.100 local terms energy: -102.376804 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -24.717 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: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -309.348199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.348199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.577433 (E_RNA) where: Base-Base interactions energy: -206.843 where: short stacking energy: -88.440 Base-Backbone interact. energy: -0.361 local terms energy: -102.373843 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -28.400 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -391.246514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.246514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.465699 (E_RNA) where: Base-Base interactions energy: -268.356 where: short stacking energy: -121.901 Base-Backbone interact. energy: -0.002 local terms energy: -123.108273 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -390.597522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.597522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.689983 (E_RNA) where: Base-Base interactions energy: -269.311 where: short stacking energy: -125.339 Base-Backbone interact. energy: -0.001 local terms energy: -121.378290 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -37.678 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: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -383.925504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.925504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.200530 (E_RNA) where: Base-Base interactions energy: -261.279 where: short stacking energy: -113.457 Base-Backbone interact. energy: -0.604 local terms energy: -122.316910 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -34.916 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: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -373.048734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.048734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.425570 (E_RNA) where: Base-Base interactions energy: -259.632 where: short stacking energy: -116.121 Base-Backbone interact. energy: -0.577 local terms energy: -113.216353 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -36.420 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: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -378.572680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.572680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.873190 (E_RNA) where: Base-Base interactions energy: -255.826 where: short stacking energy: -123.587 Base-Backbone interact. energy: -0.412 local terms energy: -122.634654 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -38.615 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: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -349.897379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.897379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.108936 (E_RNA) where: Base-Base interactions energy: -240.908 where: short stacking energy: -109.401 Base-Backbone interact. energy: -0.545 local terms energy: -108.655813 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -32.213 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -349.566198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.566198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.911356 (E_RNA) where: Base-Base interactions energy: -237.876 where: short stacking energy: -106.642 Base-Backbone interact. energy: -0.052 local terms energy: -111.983899 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -29.955 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -331.844532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.844532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.402707 (E_RNA) where: Base-Base interactions energy: -229.568 where: short stacking energy: -98.207 Base-Backbone interact. energy: -1.070 local terms energy: -101.764807 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -11.671 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -29.653 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -346.304264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.304264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.365379 (E_RNA) where: Base-Base interactions energy: -233.734 where: short stacking energy: -105.109 Base-Backbone interact. energy: -0.046 local terms energy: -112.585952 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -318.626181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.626181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.085980 (E_RNA) where: Base-Base interactions energy: -225.079 where: short stacking energy: -99.869 Base-Backbone interact. energy: -0.004 local terms energy: -94.003809 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -11.782 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -28.873 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: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -389.702493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.702493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.898336 (E_RNA) where: Base-Base interactions energy: -261.041 where: short stacking energy: -112.816 Base-Backbone interact. energy: -0.417 local terms energy: -128.439986 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -34.408 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: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -399.223439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.223439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.316990 (E_RNA) where: Base-Base interactions energy: -267.436 where: short stacking energy: -120.745 Base-Backbone interact. energy: -0.280 local terms energy: -131.601692 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -380.755159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.755159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.802929 (E_RNA) where: Base-Base interactions energy: -261.104 where: short stacking energy: -121.452 Base-Backbone interact. energy: -0.035 local terms energy: -119.664061 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -367.478345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.478345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.656173 (E_RNA) where: Base-Base interactions energy: -250.648 where: short stacking energy: -106.631 Base-Backbone interact. energy: -0.909 local terms energy: -116.098720 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -361.326203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.326203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.450466 (E_RNA) where: Base-Base interactions energy: -246.017 where: short stacking energy: -116.678 Base-Backbone interact. energy: -0.266 local terms energy: -115.167654 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -33.489 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: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -350.634217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.634217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.839079 (E_RNA) where: Base-Base interactions energy: -241.714 where: short stacking energy: -109.877 Base-Backbone interact. energy: -0.071 local terms energy: -109.054357 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -341.013769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.013769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.441617 (E_RNA) where: Base-Base interactions energy: -228.510 where: short stacking energy: -104.708 Base-Backbone interact. energy: -0.014 local terms energy: -112.917379 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -32.928 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -337.149329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.149329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.216932 (E_RNA) where: Base-Base interactions energy: -226.549 where: short stacking energy: -93.173 Base-Backbone interact. energy: -0.251 local terms energy: -110.416568 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -30.605 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -346.004718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.004718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.087052 (E_RNA) where: Base-Base interactions energy: -236.403 where: short stacking energy: -101.781 Base-Backbone interact. energy: -0.099 local terms energy: -109.585235 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -33.954 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: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -323.564225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.564225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.446079 (E_RNA) where: Base-Base interactions energy: -221.282 where: short stacking energy: -91.051 Base-Backbone interact. energy: 1.977 local terms energy: -105.141072 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -24.145 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: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -387.372573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.372573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.492189 (E_RNA) where: Base-Base interactions energy: -263.806 where: short stacking energy: -115.356 Base-Backbone interact. energy: -0.673 local terms energy: -123.012363 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -36.588 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: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -394.564716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.564716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.825650 (E_RNA) where: Base-Base interactions energy: -272.555 where: short stacking energy: -124.597 Base-Backbone interact. energy: -1.999 local terms energy: -120.270888 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -378.978170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.978170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.323204 (E_RNA) where: Base-Base interactions energy: -265.073 where: short stacking energy: -119.193 Base-Backbone interact. energy: -1.152 local terms energy: -113.098774 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -12.962 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -373.347858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.347858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.528187 (E_RNA) where: Base-Base interactions energy: -255.372 where: short stacking energy: -115.239 Base-Backbone interact. energy: -0.587 local terms energy: -117.569104 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -34.675 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: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -354.914288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.914288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.028921 (E_RNA) where: Base-Base interactions energy: -242.918 where: short stacking energy: -107.026 Base-Backbone interact. energy: -0.082 local terms energy: -112.028857 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -30.686 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: 252 Temperature: 1.150000 Total energy: -359.832464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.832464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.089344 (E_RNA) where: Base-Base interactions energy: -241.905 where: short stacking energy: -102.326 Base-Backbone interact. energy: -0.113 local terms energy: -118.071067 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -30.235 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -341.672277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.672277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.843068 (E_RNA) where: Base-Base interactions energy: -227.508 where: short stacking energy: -102.014 Base-Backbone interact. energy: -0.009 local terms energy: -114.326485 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -32.045 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -331.654419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.654419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.019376 (E_RNA) where: Base-Base interactions energy: -224.250 where: short stacking energy: -99.124 Base-Backbone interact. energy: -0.292 local terms energy: -107.477775 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -28.063 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -333.751259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.751259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.140453 (E_RNA) where: Base-Base interactions energy: -231.893 where: short stacking energy: -106.934 Base-Backbone interact. energy: 0.133 local terms energy: -102.379751 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -299.828588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.828588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.917120 (E_RNA) where: Base-Base interactions energy: -202.367 where: short stacking energy: -86.067 Base-Backbone interact. energy: -0.263 local terms energy: -97.286524 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -19.336 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -393.086150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.086150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.245927 (E_RNA) where: Base-Base interactions energy: -263.182 where: short stacking energy: -111.336 Base-Backbone interact. energy: -0.028 local terms energy: -130.036279 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -38.039 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: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -387.231257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.231257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.513533 (E_RNA) where: Base-Base interactions energy: -268.009 where: short stacking energy: -123.520 Base-Backbone interact. energy: -0.003 local terms energy: -119.502192 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -35.773 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: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -372.442254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.442254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.930162 (E_RNA) where: Base-Base interactions energy: -256.316 where: short stacking energy: -107.292 Base-Backbone interact. energy: -1.332 local terms energy: -115.282052 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -32.967 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: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -365.530802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.530802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.658713 (E_RNA) where: Base-Base interactions energy: -253.439 where: short stacking energy: -104.968 Base-Backbone interact. energy: -0.353 local terms energy: -111.866723 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -30.254 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: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -353.894347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.894347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.952732 (E_RNA) where: Base-Base interactions energy: -237.602 where: short stacking energy: -105.594 Base-Backbone interact. energy: -0.280 local terms energy: -116.070441 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -28.483 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: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -355.817827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.817827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.265941 (E_RNA) where: Base-Base interactions energy: -241.568 where: short stacking energy: -105.196 Base-Backbone interact. energy: -0.021 local terms energy: -114.676802 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -34.400 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: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -356.168972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.168972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.460854 (E_RNA) where: Base-Base interactions energy: -260.331 where: short stacking energy: -110.957 Base-Backbone interact. energy: -0.041 local terms energy: -96.088408 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -6.597 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -32.508 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: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -327.519218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.519218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.187089 (E_RNA) where: Base-Base interactions energy: -223.593 where: short stacking energy: -103.385 Base-Backbone interact. energy: -1.056 local terms energy: -103.538789 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -28.302 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: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -335.692056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.692056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.239920 (E_RNA) where: Base-Base interactions energy: -228.007 where: short stacking energy: -104.751 Base-Backbone interact. energy: -0.596 local terms energy: -107.636502 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -32.325 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: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -294.839557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.839557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.988411 (E_RNA) where: Base-Base interactions energy: -216.425 where: short stacking energy: -85.762 Base-Backbone interact. energy: 0.110 local terms energy: -78.673579 where: bonds (distance) C4'-P energy: -11.466 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -11.361 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -24.892 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -386.366199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.366199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.891256 (E_RNA) where: Base-Base interactions energy: -255.725 where: short stacking energy: -116.196 Base-Backbone interact. energy: -0.107 local terms energy: -131.059623 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -35.570 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: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -388.427598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.427598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.699473 (E_RNA) where: Base-Base interactions energy: -269.302 where: short stacking energy: -124.163 Base-Backbone interact. energy: -0.001 local terms energy: -119.396036 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -371.226672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.226672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.480771 (E_RNA) where: Base-Base interactions energy: -258.655 where: short stacking energy: -111.118 Base-Backbone interact. energy: -0.469 local terms energy: -112.356355 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -33.467 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -373.054397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.054397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.288002 (E_RNA) where: Base-Base interactions energy: -243.787 where: short stacking energy: -113.992 Base-Backbone interact. energy: 0.915 local terms energy: -130.415637 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -35.016 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: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -368.874171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.874171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.980641 (E_RNA) where: Base-Base interactions energy: -246.006 where: short stacking energy: -115.358 Base-Backbone interact. energy: -0.008 local terms energy: -122.967205 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -33.287 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: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -345.748743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.748743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.938335 (E_RNA) where: Base-Base interactions energy: -235.712 where: short stacking energy: -110.564 Base-Backbone interact. energy: -0.042 local terms energy: -110.184255 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -349.819295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.819295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.221760 (E_RNA) where: Base-Base interactions energy: -231.311 where: short stacking energy: -99.156 Base-Backbone interact. energy: -1.190 local terms energy: -117.720934 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -28.601 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -343.352771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.352771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.416646 (E_RNA) where: Base-Base interactions energy: -231.241 where: short stacking energy: -98.714 Base-Backbone interact. energy: -0.147 local terms energy: -112.028940 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -30.450 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: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -333.121852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.121852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.165606 (E_RNA) where: Base-Base interactions energy: -230.323 where: short stacking energy: -85.731 Base-Backbone interact. energy: -0.098 local terms energy: -102.745116 where: bonds (distance) C4'-P energy: -10.511 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -30.886 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -315.096623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.096623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.844175 (E_RNA) where: Base-Base interactions energy: -220.184 where: short stacking energy: -94.609 Base-Backbone interact. energy: -0.160 local terms energy: -95.500589 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -30.340 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -393.629684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.629684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.946435 (E_RNA) where: Base-Base interactions energy: -261.776 where: short stacking energy: -118.624 Base-Backbone interact. energy: -0.174 local terms energy: -131.996535 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -385.257202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.257202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.507371 (E_RNA) where: Base-Base interactions energy: -259.762 where: short stacking energy: -124.515 Base-Backbone interact. energy: 1.348 local terms energy: -127.093011 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -34.898 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: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -370.696009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.696009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.933786 (E_RNA) where: Base-Base interactions energy: -253.779 where: short stacking energy: -110.534 Base-Backbone interact. energy: -0.577 local terms energy: -116.577575 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -30.562 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -367.320483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.320483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.420814 (E_RNA) where: Base-Base interactions energy: -254.190 where: short stacking energy: -109.027 Base-Backbone interact. energy: -0.004 local terms energy: -113.227318 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -359.245146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.245146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.378856 (E_RNA) where: Base-Base interactions energy: -250.698 where: short stacking energy: -116.408 Base-Backbone interact. energy: -0.423 local terms energy: -108.257614 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -349.412370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.412370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.773842 (E_RNA) where: Base-Base interactions energy: -240.721 where: short stacking energy: -108.405 Base-Backbone interact. energy: -0.643 local terms energy: -108.409316 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -33.288 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -345.687900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.687900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.863837 (E_RNA) where: Base-Base interactions energy: -235.694 where: short stacking energy: -108.250 Base-Backbone interact. energy: -0.091 local terms energy: -110.078523 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -31.848 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: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -333.282903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.282903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.397178 (E_RNA) where: Base-Base interactions energy: -226.798 where: short stacking energy: -92.571 Base-Backbone interact. energy: -0.747 local terms energy: -105.852662 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -27.915 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -336.130094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.130094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.322735 (E_RNA) where: Base-Base interactions energy: -231.454 where: short stacking energy: -105.040 Base-Backbone interact. energy: -0.063 local terms energy: -104.805533 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -31.600 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: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -337.832705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.832705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.332119 (E_RNA) where: Base-Base interactions energy: -225.692 where: short stacking energy: -105.071 Base-Backbone interact. energy: -0.140 local terms energy: -112.500411 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -31.040 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: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -398.092386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.092386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.229086 (E_RNA) where: Base-Base interactions energy: -272.207 where: short stacking energy: -120.940 Base-Backbone interact. energy: 1.767 local terms energy: -127.789347 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -36.757 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: 256 Temperature: 0.950000 Total energy: -384.470060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.470060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.660619 (E_RNA) where: Base-Base interactions energy: -255.482 where: short stacking energy: -116.176 Base-Backbone interact. energy: -0.006 local terms energy: -129.173337 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -385.403455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.403455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.607770 (E_RNA) where: Base-Base interactions energy: -263.232 where: short stacking energy: -122.991 Base-Backbone interact. energy: -0.000 local terms energy: -122.375771 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -35.313 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: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -365.559652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.559652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.589156 (E_RNA) where: Base-Base interactions energy: -251.150 where: short stacking energy: -112.547 Base-Backbone interact. energy: -0.044 local terms energy: -114.395252 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -32.156 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: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -374.864243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.864243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.144922 (E_RNA) where: Base-Base interactions energy: -251.358 where: short stacking energy: -115.119 Base-Backbone interact. energy: -0.672 local terms energy: -123.115084 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -355.954738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.954738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.505036 (E_RNA) where: Base-Base interactions energy: -240.988 where: short stacking energy: -110.881 Base-Backbone interact. energy: -0.050 local terms energy: -115.467133 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -34.234 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -354.137021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.137021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.520104 (E_RNA) where: Base-Base interactions energy: -237.853 where: short stacking energy: -103.129 Base-Backbone interact. energy: -0.710 local terms energy: -115.957765 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -30.466 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: 256 Temperature: 1.250000 Total energy: -354.223609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.223609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.408131 (E_RNA) where: Base-Base interactions energy: -244.646 where: short stacking energy: -108.116 Base-Backbone interact. energy: -0.416 local terms energy: -109.345835 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -336.393655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.393655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.632288 (E_RNA) where: Base-Base interactions energy: -230.785 where: short stacking energy: -104.771 Base-Backbone interact. energy: -0.179 local terms energy: -105.668080 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -29.632 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: 256 Temperature: 1.350000 Total energy: -329.961398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.961398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.072727 (E_RNA) where: Base-Base interactions energy: -216.777 where: short stacking energy: -90.368 Base-Backbone interact. energy: -0.384 local terms energy: -112.912036 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -389.427409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.427409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.667253 (E_RNA) where: Base-Base interactions energy: -268.447 where: short stacking energy: -107.092 Base-Backbone interact. energy: -0.005 local terms energy: -121.215497 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -389.410930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.410930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.523583 (E_RNA) where: Base-Base interactions energy: -274.624 where: short stacking energy: -129.570 Base-Backbone interact. energy: -0.282 local terms energy: -114.618123 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -33.339 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -386.535145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.535145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.814612 (E_RNA) where: Base-Base interactions energy: -261.524 where: short stacking energy: -120.610 Base-Backbone interact. energy: -0.442 local terms energy: -124.848644 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -37.315 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: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -361.808345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.808345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.223455 (E_RNA) where: Base-Base interactions energy: -246.419 where: short stacking energy: -109.629 Base-Backbone interact. energy: -0.213 local terms energy: -115.591618 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -35.491 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: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -366.816754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.816754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.987201 (E_RNA) where: Base-Base interactions energy: -248.987 where: short stacking energy: -113.890 Base-Backbone interact. energy: -0.242 local terms energy: -117.758399 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -17.847 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: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -357.243845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.243845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.571690 (E_RNA) where: Base-Base interactions energy: -240.404 where: short stacking energy: -106.630 Base-Backbone interact. energy: -0.667 local terms energy: -116.501013 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -34.180 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -350.652238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.652238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.080351 (E_RNA) where: Base-Base interactions energy: -232.386 where: short stacking energy: -107.639 Base-Backbone interact. energy: -0.002 local terms energy: -118.691990 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -35.210 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -349.337820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.337820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.623795 (E_RNA) where: Base-Base interactions energy: -241.624 where: short stacking energy: -109.207 Base-Backbone interact. energy: -0.104 local terms energy: -107.895954 where: bonds (distance) C4'-P energy: -10.560 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -36.521 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: 257 Temperature: 1.300000 Total energy: -347.328525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.328525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.417258 (E_RNA) where: Base-Base interactions energy: -240.586 where: short stacking energy: -98.411 Base-Backbone interact. energy: -0.616 local terms energy: -106.215021 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -10.949 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -34.670 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: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -328.826209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.826209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.282863 (E_RNA) where: Base-Base interactions energy: -223.107 where: short stacking energy: -93.127 Base-Backbone interact. energy: -0.679 local terms energy: -105.497576 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -29.855 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: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -393.451451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.451451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.471907 (E_RNA) where: Base-Base interactions energy: -269.833 where: short stacking energy: -122.743 Base-Backbone interact. energy: -1.847 local terms energy: -121.791931 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -38.730 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: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -395.313189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.313189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.719828 (E_RNA) where: Base-Base interactions energy: -271.871 where: short stacking energy: -132.253 Base-Backbone interact. energy: -0.610 local terms energy: -123.238680 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -374.718513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.718513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.837171 (E_RNA) where: Base-Base interactions energy: -260.733 where: short stacking energy: -114.322 Base-Backbone interact. energy: -1.092 local terms energy: -113.012115 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -32.828 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: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -373.787011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.787011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.898546 (E_RNA) where: Base-Base interactions energy: -258.611 where: short stacking energy: -115.397 Base-Backbone interact. energy: -0.002 local terms energy: -115.285256 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -31.002 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: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -364.439383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.439383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.632375 (E_RNA) where: Base-Base interactions energy: -250.053 where: short stacking energy: -98.792 Base-Backbone interact. energy: -0.220 local terms energy: -114.359533 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -29.056 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: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -334.353997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.353997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.407024 (E_RNA) where: Base-Base interactions energy: -230.812 where: short stacking energy: -97.198 Base-Backbone interact. energy: -0.123 local terms energy: -103.472581 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -29.141 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: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -347.148537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.148537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.296581 (E_RNA) where: Base-Base interactions energy: -236.575 where: short stacking energy: -99.551 Base-Backbone interact. energy: -0.632 local terms energy: -110.089536 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -33.105 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -344.753443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.753443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.886157 (E_RNA) where: Base-Base interactions energy: -237.558 where: short stacking energy: -101.071 Base-Backbone interact. energy: -0.012 local terms energy: -107.316176 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -335.314722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.314722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.837790 (E_RNA) where: Base-Base interactions energy: -226.808 where: short stacking energy: -99.445 Base-Backbone interact. energy: 0.456 local terms energy: -109.485529 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -33.796 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: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -319.926315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.926315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.332864 (E_RNA) where: Base-Base interactions energy: -228.404 where: short stacking energy: -97.192 Base-Backbone interact. energy: 3.949 local terms energy: -95.877107 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -12.542 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -384.340874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.340874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.359247 (E_RNA) where: Base-Base interactions energy: -257.266 where: short stacking energy: -120.050 Base-Backbone interact. energy: -1.240 local terms energy: -125.853754 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -35.007 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: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -393.941967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.941967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.040954 (E_RNA) where: Base-Base interactions energy: -267.424 where: short stacking energy: -115.943 Base-Backbone interact. energy: -0.014 local terms energy: -126.602632 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -35.606 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: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -383.436077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.436077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.570576 (E_RNA) where: Base-Base interactions energy: -267.900 where: short stacking energy: -126.670 Base-Backbone interact. energy: -0.293 local terms energy: -115.376888 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -36.203 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: 259 Temperature: 1.050000 Total energy: -377.280568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.280568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.470491 (E_RNA) where: Base-Base interactions energy: -260.402 where: short stacking energy: -116.192 Base-Backbone interact. energy: -0.877 local terms energy: -116.191866 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -34.191 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -360.074242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.074242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.372588 (E_RNA) where: Base-Base interactions energy: -255.063 where: short stacking energy: -118.188 Base-Backbone interact. energy: -0.086 local terms energy: -105.223020 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -35.195 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: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -354.290495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.290495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.604496 (E_RNA) where: Base-Base interactions energy: -250.456 where: short stacking energy: -107.927 Base-Backbone interact. energy: -0.061 local terms energy: -104.087206 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -35.719 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: 259 Temperature: 1.200000 Total energy: -356.068907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.068907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.172239 (E_RNA) where: Base-Base interactions energy: -244.297 where: short stacking energy: -109.654 Base-Backbone interact. energy: -0.441 local terms energy: -111.433453 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -32.848 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -349.097944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.097944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.307918 (E_RNA) where: Base-Base interactions energy: -241.493 where: short stacking energy: -103.442 Base-Backbone interact. energy: 3.891 local terms energy: -111.706052 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -33.190 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: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -336.275116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.275116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.657614 (E_RNA) where: Base-Base interactions energy: -224.875 where: short stacking energy: -100.399 Base-Backbone interact. energy: -0.127 local terms energy: -111.655607 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -32.229 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: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -324.814226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.814226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.388542 (E_RNA) where: Base-Base interactions energy: -223.430 where: short stacking energy: -95.914 Base-Backbone interact. energy: -0.391 local terms energy: -101.568207 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -31.993 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: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -391.700846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.700846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.757665 (E_RNA) where: Base-Base interactions energy: -265.504 where: short stacking energy: -121.705 Base-Backbone interact. energy: -0.156 local terms energy: -126.097096 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -369.054154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.054154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.236157 (E_RNA) where: Base-Base interactions energy: -253.708 where: short stacking energy: -114.240 Base-Backbone interact. energy: -0.089 local terms energy: -115.439245 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -33.593 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -383.157836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.157836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.564459 (E_RNA) where: Base-Base interactions energy: -266.068 where: short stacking energy: -126.442 Base-Backbone interact. energy: -0.184 local terms energy: -117.312431 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -382.247167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.247167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.309756 (E_RNA) where: Base-Base interactions energy: -259.380 where: short stacking energy: -111.744 Base-Backbone interact. energy: -0.039 local terms energy: -122.891054 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -36.230 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -365.858809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.858809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.081345 (E_RNA) where: Base-Base interactions energy: -247.579 where: short stacking energy: -113.080 Base-Backbone interact. energy: -0.015 local terms energy: -118.487267 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -34.889 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -356.776067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.776067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.863361 (E_RNA) where: Base-Base interactions energy: -240.890 where: short stacking energy: -107.121 Base-Backbone interact. energy: -0.014 local terms energy: -115.958716 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -37.619 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: 260 Temperature: 1.200000 Total energy: -354.005505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.005505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.291159 (E_RNA) where: Base-Base interactions energy: -235.258 where: short stacking energy: -103.369 Base-Backbone interact. energy: -0.575 local terms energy: -118.458392 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -31.801 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: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -340.921656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.921656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.313088 (E_RNA) where: Base-Base interactions energy: -240.564 where: short stacking energy: -104.802 Base-Backbone interact. energy: -0.061 local terms energy: -100.687785 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -14.615 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -339.987719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.987719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.189834 (E_RNA) where: Base-Base interactions energy: -234.847 where: short stacking energy: -101.698 Base-Backbone interact. energy: 1.420 local terms energy: -106.762721 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -30.344 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: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -313.131798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.131798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.495896 (E_RNA) where: Base-Base interactions energy: -211.732 where: short stacking energy: -95.820 Base-Backbone interact. energy: 0.921 local terms energy: -102.685699 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -30.304 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: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -390.514876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.514876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.577176 (E_RNA) where: Base-Base interactions energy: -270.348 where: short stacking energy: -118.434 Base-Backbone interact. energy: -0.052 local terms energy: -120.178029 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -33.996 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -388.564429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.564429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.673519 (E_RNA) where: Base-Base interactions energy: -264.198 where: short stacking energy: -121.828 Base-Backbone interact. energy: -0.342 local terms energy: -124.133463 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -385.417426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.417426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.595103 (E_RNA) where: Base-Base interactions energy: -261.350 where: short stacking energy: -122.931 Base-Backbone interact. energy: -0.223 local terms energy: -124.021892 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -38.336 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: 261 Temperature: 1.050000 Total energy: -365.413604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.413604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.627522 (E_RNA) where: Base-Base interactions energy: -242.126 where: short stacking energy: -100.723 Base-Backbone interact. energy: -0.435 local terms energy: -123.067089 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -36.192 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: 261 Temperature: 1.100000 Total energy: -352.089448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.089448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.115345 (E_RNA) where: Base-Base interactions energy: -235.958 where: short stacking energy: -102.810 Base-Backbone interact. energy: -0.020 local terms energy: -116.136843 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -30.499 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -352.245882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.245882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.419906 (E_RNA) where: Base-Base interactions energy: -237.622 where: short stacking energy: -103.920 Base-Backbone interact. energy: -0.024 local terms energy: -114.774062 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -29.102 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: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -323.069019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.069019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.630497 (E_RNA) where: Base-Base interactions energy: -216.688 where: short stacking energy: -87.187 Base-Backbone interact. energy: -0.094 local terms energy: -106.848080 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -31.231 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: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -350.551146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.551146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.634320 (E_RNA) where: Base-Base interactions energy: -243.543 where: short stacking energy: -107.585 Base-Backbone interact. energy: -0.068 local terms energy: -107.023219 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -33.406 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -358.878026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.878026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.119962 (E_RNA) where: Base-Base interactions energy: -239.381 where: short stacking energy: -108.592 Base-Backbone interact. energy: -0.681 local terms energy: -119.058159 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -33.762 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -327.015871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.015871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.162425 (E_RNA) where: Base-Base interactions energy: -230.629 where: short stacking energy: -95.030 Base-Backbone interact. energy: -0.018 local terms energy: -96.514881 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -29.596 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: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -399.593645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.593645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.037577 (E_RNA) where: Base-Base interactions energy: -279.086 where: short stacking energy: -120.535 Base-Backbone interact. energy: -0.172 local terms energy: -120.779352 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -384.864676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.864676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.941563 (E_RNA) where: Base-Base interactions energy: -261.752 where: short stacking energy: -123.882 Base-Backbone interact. energy: -0.018 local terms energy: -123.171869 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -36.261 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -378.879832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.879832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.896390 (E_RNA) where: Base-Base interactions energy: -265.476 where: short stacking energy: -114.934 Base-Backbone interact. energy: -0.123 local terms energy: -113.296852 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -34.434 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: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -363.693531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.693531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.718614 (E_RNA) where: Base-Base interactions energy: -252.017 where: short stacking energy: -114.279 Base-Backbone interact. energy: -0.877 local terms energy: -110.824698 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -30.158 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -357.867065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.867065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.266767 (E_RNA) where: Base-Base interactions energy: -239.536 where: short stacking energy: -108.244 Base-Backbone interact. energy: -0.190 local terms energy: -118.540319 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -33.469 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -339.924355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.924355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.177070 (E_RNA) where: Base-Base interactions energy: -234.015 where: short stacking energy: -103.595 Base-Backbone interact. energy: -0.013 local terms energy: -106.149088 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -33.312 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: 262 Temperature: 1.200000 Total energy: -349.314371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.314371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.520542 (E_RNA) where: Base-Base interactions energy: -243.074 where: short stacking energy: -103.558 Base-Backbone interact. energy: -0.009 local terms energy: -106.436764 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -28.559 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: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -313.467178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.467178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.136483 (E_RNA) where: Base-Base interactions energy: -224.624 where: short stacking energy: -96.150 Base-Backbone interact. energy: 0.838 local terms energy: -90.350703 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -23.774 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: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -324.958451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.958451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.219402 (E_RNA) where: Base-Base interactions energy: -222.328 where: short stacking energy: -93.144 Base-Backbone interact. energy: -0.019 local terms energy: -102.872815 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -28.364 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: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -332.461928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.461928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.041304 (E_RNA) where: Base-Base interactions energy: -217.262 where: short stacking energy: -100.159 Base-Backbone interact. energy: -0.761 local terms energy: -115.018061 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -30.088 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -405.674848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.674848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.940186 (E_RNA) where: Base-Base interactions energy: -268.237 where: short stacking energy: -125.733 Base-Backbone interact. energy: -0.001 local terms energy: -137.702263 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -39.952 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: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -387.702184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.702184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.852515 (E_RNA) where: Base-Base interactions energy: -267.311 where: short stacking energy: -121.473 Base-Backbone interact. energy: -0.002 local terms energy: -120.539388 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -38.157 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: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -370.590085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.590085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.974535 (E_RNA) where: Base-Base interactions energy: -256.023 where: short stacking energy: -116.896 Base-Backbone interact. energy: 0.127 local terms energy: -115.078560 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -35.626 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -361.797495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.797495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.020946 (E_RNA) where: Base-Base interactions energy: -246.140 where: short stacking energy: -106.018 Base-Backbone interact. energy: -0.405 local terms energy: -115.475929 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -367.570906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.570906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.960407 (E_RNA) where: Base-Base interactions energy: -249.251 where: short stacking energy: -118.018 Base-Backbone interact. energy: -0.003 local terms energy: -118.706807 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -37.604 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: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -357.809733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.809733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.267425 (E_RNA) where: Base-Base interactions energy: -247.741 where: short stacking energy: -107.632 Base-Backbone interact. energy: -0.181 local terms energy: -110.346036 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -360.786007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.786007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.146419 (E_RNA) where: Base-Base interactions energy: -255.491 where: short stacking energy: -119.227 Base-Backbone interact. energy: -0.006 local terms energy: -105.649481 where: bonds (distance) C4'-P energy: -12.211 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -356.021012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.021012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.069349 (E_RNA) where: Base-Base interactions energy: -247.200 where: short stacking energy: -110.899 Base-Backbone interact. energy: -0.474 local terms energy: -108.394925 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -30.807 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -300.365938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.365938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.619158 (E_RNA) where: Base-Base interactions energy: -210.270 where: short stacking energy: -84.980 Base-Backbone interact. energy: -0.199 local terms energy: -93.150773 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -25.378 Dist. restrs. and SS energy: 3.253 (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: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -330.145733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.145733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.380987 (E_RNA) where: Base-Base interactions energy: -217.013 where: short stacking energy: -91.818 Base-Backbone interact. energy: -0.684 local terms energy: -112.683991 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -33.212 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: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -394.833468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.833468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.921488 (E_RNA) where: Base-Base interactions energy: -269.805 where: short stacking energy: -126.336 Base-Backbone interact. energy: -0.573 local terms energy: -124.543644 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -38.573 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: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -384.203756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.203756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.394535 (E_RNA) where: Base-Base interactions energy: -257.731 where: short stacking energy: -112.710 Base-Backbone interact. energy: -2.311 local terms energy: -124.352838 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -38.544 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: 264 Temperature: 1.000000 Total energy: -372.547661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.547661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.963507 (E_RNA) where: Base-Base interactions energy: -245.064 where: short stacking energy: -105.593 Base-Backbone interact. energy: 0.976 local terms energy: -128.876015 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -367.385658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.385658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.696029 (E_RNA) where: Base-Base interactions energy: -255.211 where: short stacking energy: -108.681 Base-Backbone interact. energy: 0.261 local terms energy: -112.745872 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -31.032 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: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -351.812564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.812564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.928299 (E_RNA) where: Base-Base interactions energy: -228.435 where: short stacking energy: -103.974 Base-Backbone interact. energy: -0.004 local terms energy: -123.489353 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -32.582 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: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -352.216814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.216814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.373716 (E_RNA) where: Base-Base interactions energy: -234.317 where: short stacking energy: -105.342 Base-Backbone interact. energy: -0.361 local terms energy: -117.695657 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -35.975 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: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -359.384936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.384936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.446520 (E_RNA) where: Base-Base interactions energy: -246.710 where: short stacking energy: -106.811 Base-Backbone interact. energy: -0.051 local terms energy: -112.685312 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -30.517 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: 264 Temperature: 1.250000 Total energy: -337.597157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.597157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.611151 (E_RNA) where: Base-Base interactions energy: -231.917 where: short stacking energy: -95.433 Base-Backbone interact. energy: -0.245 local terms energy: -105.449214 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -33.501 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -336.340486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.340486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.394170 (E_RNA) where: Base-Base interactions energy: -222.722 where: short stacking energy: -91.580 Base-Backbone interact. energy: -1.171 local terms energy: -113.501728 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -32.867 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -304.345026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.345026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.645013 (E_RNA) where: Base-Base interactions energy: -213.866 where: short stacking energy: -88.491 Base-Backbone interact. energy: -0.015 local terms energy: -90.763992 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -10.709 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -27.402 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -392.105677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.105677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.259536 (E_RNA) where: Base-Base interactions energy: -265.026 where: short stacking energy: -115.936 Base-Backbone interact. energy: -0.478 local terms energy: -126.755826 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -37.082 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: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -394.852891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.852891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.384368 (E_RNA) where: Base-Base interactions energy: -272.691 where: short stacking energy: -127.323 Base-Backbone interact. energy: -0.589 local terms energy: -122.105152 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -37.307 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -382.315730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.315730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.688367 (E_RNA) where: Base-Base interactions energy: -257.143 where: short stacking energy: -111.780 Base-Backbone interact. energy: 1.091 local terms energy: -126.636079 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -369.537536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.537536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.722751 (E_RNA) where: Base-Base interactions energy: -256.494 where: short stacking energy: -112.694 Base-Backbone interact. energy: -0.440 local terms energy: -112.788869 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -33.702 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: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -361.470782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.470782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.746953 (E_RNA) where: Base-Base interactions energy: -246.534 where: short stacking energy: -112.949 Base-Backbone interact. energy: 0.574 local terms energy: -115.786427 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -365.316583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.316583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.329238 (E_RNA) where: Base-Base interactions energy: -247.838 where: short stacking energy: -107.668 Base-Backbone interact. energy: -1.010 local terms energy: -116.481596 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -30.221 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -350.009536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.009536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.463416 (E_RNA) where: Base-Base interactions energy: -236.122 where: short stacking energy: -105.410 Base-Backbone interact. energy: 3.322 local terms energy: -117.663860 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -28.616 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: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -333.495216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.495216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.644987 (E_RNA) where: Base-Base interactions energy: -228.288 where: short stacking energy: -102.025 Base-Backbone interact. energy: 0.490 local terms energy: -105.847467 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -32.110 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: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -349.001331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.001331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.137360 (E_RNA) where: Base-Base interactions energy: -229.971 where: short stacking energy: -97.767 Base-Backbone interact. energy: -0.017 local terms energy: -119.149487 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -37.235 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: 265 Temperature: 1.350000 Total energy: -306.841500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.841500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.189594 (E_RNA) where: Base-Base interactions energy: -204.619 where: short stacking energy: -85.428 Base-Backbone interact. energy: -0.029 local terms energy: -102.541724 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -25.827 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -395.826715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.826715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.851619 (E_RNA) where: Base-Base interactions energy: -270.754 where: short stacking energy: -119.557 Base-Backbone interact. energy: -0.010 local terms energy: -125.087699 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -373.710950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.710950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.006550 (E_RNA) where: Base-Base interactions energy: -259.877 where: short stacking energy: -111.437 Base-Backbone interact. energy: -0.272 local terms energy: -113.857438 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -33.030 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: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -384.470730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.470730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.835257 (E_RNA) where: Base-Base interactions energy: -263.138 where: short stacking energy: -113.042 Base-Backbone interact. energy: -0.235 local terms energy: -121.461998 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -33.451 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -375.185617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.185617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.628757 (E_RNA) where: Base-Base interactions energy: -252.948 where: short stacking energy: -115.207 Base-Backbone interact. energy: 0.592 local terms energy: -123.272345 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -375.270660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.270660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.358828 (E_RNA) where: Base-Base interactions energy: -260.170 where: short stacking energy: -118.981 Base-Backbone interact. energy: -0.018 local terms energy: -115.170941 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -33.541 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: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -363.635032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.635032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.982522 (E_RNA) where: Base-Base interactions energy: -249.633 where: short stacking energy: -102.853 Base-Backbone interact. energy: -0.257 local terms energy: -114.092298 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -33.846 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -355.379879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.379879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.823530 (E_RNA) where: Base-Base interactions energy: -250.434 where: short stacking energy: -108.050 Base-Backbone interact. energy: -0.190 local terms energy: -105.200042 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -31.062 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -342.535889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.535889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.355193 (E_RNA) where: Base-Base interactions energy: -234.112 where: short stacking energy: -103.675 Base-Backbone interact. energy: -0.477 local terms energy: -108.767015 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -32.928 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -333.974560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.974560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.612015 (E_RNA) where: Base-Base interactions energy: -232.789 where: short stacking energy: -107.202 Base-Backbone interact. energy: -0.397 local terms energy: -101.426342 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -31.718 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -300.279221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.279221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.025895 (E_RNA) where: Base-Base interactions energy: -198.727 where: short stacking energy: -88.248 Base-Backbone interact. energy: -0.121 local terms energy: -102.177224 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -23.429 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: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -390.869030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.869030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.030418 (E_RNA) where: Base-Base interactions energy: -258.434 where: short stacking energy: -121.744 Base-Backbone interact. energy: -0.969 local terms energy: -131.627720 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -35.784 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: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -393.660168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.660168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.770295 (E_RNA) where: Base-Base interactions energy: -266.515 where: short stacking energy: -117.132 Base-Backbone interact. energy: -0.435 local terms energy: -126.819642 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -33.707 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -383.142058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.142058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.568898 (E_RNA) where: Base-Base interactions energy: -260.841 where: short stacking energy: -117.808 Base-Backbone interact. energy: -0.065 local terms energy: -122.662436 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -376.907128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.907128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.161852 (E_RNA) where: Base-Base interactions energy: -251.922 where: short stacking energy: -113.362 Base-Backbone interact. energy: 1.085 local terms energy: -126.324918 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -33.476 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: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -369.403466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.403466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.715568 (E_RNA) where: Base-Base interactions energy: -253.555 where: short stacking energy: -110.934 Base-Backbone interact. energy: -0.824 local terms energy: -115.337107 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -34.939 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -354.416022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.416022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.919636 (E_RNA) where: Base-Base interactions energy: -245.237 where: short stacking energy: -105.531 Base-Backbone interact. energy: -0.159 local terms energy: -109.524349 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -33.087 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: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -349.942791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.942791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.053397 (E_RNA) where: Base-Base interactions energy: -236.859 where: short stacking energy: -104.951 Base-Backbone interact. energy: -0.466 local terms energy: -112.728216 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -29.532 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: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -349.712003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.712003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.955301 (E_RNA) where: Base-Base interactions energy: -239.632 where: short stacking energy: -102.097 Base-Backbone interact. energy: -0.001 local terms energy: -110.322481 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -33.114 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -323.675222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.675222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.262302 (E_RNA) where: Base-Base interactions energy: -229.861 where: short stacking energy: -92.178 Base-Backbone interact. energy: -0.133 local terms energy: -94.268645 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -11.316 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -26.849 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -297.575233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.575233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.121576 (E_RNA) where: Base-Base interactions energy: -205.103 where: short stacking energy: -83.702 Base-Backbone interact. energy: -0.002 local terms energy: -93.016045 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -23.393 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -393.975555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.975555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.251257 (E_RNA) where: Base-Base interactions energy: -266.298 where: short stacking energy: -123.270 Base-Backbone interact. energy: -0.017 local terms energy: -127.936557 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -377.147133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.147133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.242160 (E_RNA) where: Base-Base interactions energy: -249.928 where: short stacking energy: -112.628 Base-Backbone interact. energy: -0.967 local terms energy: -126.346590 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -36.037 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: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -383.145586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.145586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.428884 (E_RNA) where: Base-Base interactions energy: -261.393 where: short stacking energy: -118.831 Base-Backbone interact. energy: -0.280 local terms energy: -121.756738 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -369.765762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.765762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.977474 (E_RNA) where: Base-Base interactions energy: -257.235 where: short stacking energy: -120.317 Base-Backbone interact. energy: -0.003 local terms energy: -112.739419 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -33.552 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: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -358.131620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.131620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.430131 (E_RNA) where: Base-Base interactions energy: -242.037 where: short stacking energy: -106.563 Base-Backbone interact. energy: -0.017 local terms energy: -116.376215 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -36.357 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: 268 Temperature: 1.150000 Total energy: -350.918498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.918498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.111400 (E_RNA) where: Base-Base interactions energy: -246.606 where: short stacking energy: -110.859 Base-Backbone interact. energy: -0.554 local terms energy: -103.950888 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -32.625 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -342.801476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.801476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.925899 (E_RNA) where: Base-Base interactions energy: -232.948 where: short stacking energy: -100.848 Base-Backbone interact. energy: 0.832 local terms energy: -110.809382 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -27.965 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -340.368269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.368269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.107721 (E_RNA) where: Base-Base interactions energy: -231.110 where: short stacking energy: -98.550 Base-Backbone interact. energy: -0.276 local terms energy: -109.722033 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -31.597 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -331.403228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.403228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.890875 (E_RNA) where: Base-Base interactions energy: -235.288 where: short stacking energy: -105.713 Base-Backbone interact. energy: -0.560 local terms energy: -96.042367 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -7.156 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -33.366 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: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -327.847148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.847148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.227544 (E_RNA) where: Base-Base interactions energy: -221.165 where: short stacking energy: -94.880 Base-Backbone interact. energy: -0.741 local terms energy: -106.321106 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -31.660 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: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -390.341894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.341894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.402632 (E_RNA) where: Base-Base interactions energy: -268.174 where: short stacking energy: -118.063 Base-Backbone interact. energy: -0.030 local terms energy: -122.198118 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -390.924566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.924566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.302544 (E_RNA) where: Base-Base interactions energy: -262.699 where: short stacking energy: -121.384 Base-Backbone interact. energy: -0.000 local terms energy: -128.603155 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -35.141 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: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -388.396271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.396271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.427185 (E_RNA) where: Base-Base interactions energy: -260.729 where: short stacking energy: -115.057 Base-Backbone interact. energy: -3.426 local terms energy: -124.272650 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -365.397181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.397181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.569490 (E_RNA) where: Base-Base interactions energy: -248.041 where: short stacking energy: -113.214 Base-Backbone interact. energy: -0.520 local terms energy: -117.009112 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -34.914 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: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -374.433295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.433295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.455280 (E_RNA) where: Base-Base interactions energy: -255.240 where: short stacking energy: -116.080 Base-Backbone interact. energy: -1.358 local terms energy: -117.857490 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -353.711675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.711675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.869412 (E_RNA) where: Base-Base interactions energy: -248.242 where: short stacking energy: -111.841 Base-Backbone interact. energy: -0.034 local terms energy: -105.592880 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -27.988 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: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -339.394377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.394377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.729689 (E_RNA) where: Base-Base interactions energy: -234.920 where: short stacking energy: -107.879 Base-Backbone interact. energy: 0.091 local terms energy: -104.900371 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -32.711 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -355.011942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.011942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.179173 (E_RNA) where: Base-Base interactions energy: -239.953 where: short stacking energy: -110.358 Base-Backbone interact. energy: -0.025 local terms energy: -115.201069 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -320.223776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.223776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.760349 (E_RNA) where: Base-Base interactions energy: -215.805 where: short stacking energy: -89.007 Base-Backbone interact. energy: -0.195 local terms energy: -104.760656 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -30.475 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -327.986253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.986253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.629804 (E_RNA) where: Base-Base interactions energy: -232.009 where: short stacking energy: -104.860 Base-Backbone interact. energy: -0.123 local terms energy: -96.497591 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -28.670 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -396.816021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.816021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.857886 (E_RNA) where: Base-Base interactions energy: -265.016 where: short stacking energy: -119.309 Base-Backbone interact. energy: -0.082 local terms energy: -131.759867 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -36.844 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: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -381.187091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.187091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.252883 (E_RNA) where: Base-Base interactions energy: -259.290 where: short stacking energy: -116.779 Base-Backbone interact. energy: -0.299 local terms energy: -121.664101 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -35.284 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -382.185286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.185286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.402575 (E_RNA) where: Base-Base interactions energy: -259.356 where: short stacking energy: -120.905 Base-Backbone interact. energy: -0.700 local terms energy: -122.346679 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -351.534598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.534598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.979958 (E_RNA) where: Base-Base interactions energy: -240.343 where: short stacking energy: -102.812 Base-Backbone interact. energy: -0.769 local terms energy: -110.868041 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -30.313 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -376.360972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.360972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.610117 (E_RNA) where: Base-Base interactions energy: -261.019 where: short stacking energy: -117.211 Base-Backbone interact. energy: 0.429 local terms energy: -116.019676 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -35.262 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: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -350.635872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.635872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.766033 (E_RNA) where: Base-Base interactions energy: -239.997 where: short stacking energy: -111.601 Base-Backbone interact. energy: -1.107 local terms energy: -109.662106 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -28.653 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -353.175283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.175283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.722932 (E_RNA) where: Base-Base interactions energy: -252.309 where: short stacking energy: -115.489 Base-Backbone interact. energy: -0.089 local terms energy: -101.325599 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -35.486 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: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -339.393400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.393400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.484812 (E_RNA) where: Base-Base interactions energy: -226.112 where: short stacking energy: -95.699 Base-Backbone interact. energy: -0.430 local terms energy: -112.943113 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -32.810 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: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -325.312254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.312254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.588771 (E_RNA) where: Base-Base interactions energy: -223.135 where: short stacking energy: -98.672 Base-Backbone interact. energy: -0.172 local terms energy: -102.281470 where: bonds (distance) C4'-P energy: -9.856 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -34.356 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: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -314.284576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.284576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.830782 (E_RNA) where: Base-Base interactions energy: -220.630 where: short stacking energy: -98.304 Base-Backbone interact. energy: -0.215 local terms energy: -93.985493 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: -28.934 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -395.138013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.138013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.276421 (E_RNA) where: Base-Base interactions energy: -271.156 where: short stacking energy: -124.174 Base-Backbone interact. energy: -0.285 local terms energy: -123.835134 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -382.090441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.090441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.231001 (E_RNA) where: Base-Base interactions energy: -264.716 where: short stacking energy: -110.918 Base-Backbone interact. energy: -0.006 local terms energy: -117.508986 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -32.468 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -378.438964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.438964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.775784 (E_RNA) where: Base-Base interactions energy: -261.449 where: short stacking energy: -118.568 Base-Backbone interact. energy: -0.655 local terms energy: -116.672332 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -33.202 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -370.328945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.328945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.569098 (E_RNA) where: Base-Base interactions energy: -257.803 where: short stacking energy: -117.296 Base-Backbone interact. energy: 3.016 local terms energy: -115.781942 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -379.033382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.033382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.589057 (E_RNA) where: Base-Base interactions energy: -260.919 where: short stacking energy: -120.082 Base-Backbone interact. energy: -0.050 local terms energy: -118.619635 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -36.415 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: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -356.271264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.271264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.487576 (E_RNA) where: Base-Base interactions energy: -237.228 where: short stacking energy: -103.350 Base-Backbone interact. energy: 0.431 local terms energy: -119.690782 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -35.167 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: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -363.166905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.166905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.515357 (E_RNA) where: Base-Base interactions energy: -244.534 where: short stacking energy: -115.949 Base-Backbone interact. energy: -0.623 local terms energy: -118.357590 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -34.547 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: 271 Temperature: 1.250000 Total energy: -334.346769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.346769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.683342 (E_RNA) where: Base-Base interactions energy: -225.999 where: short stacking energy: -97.552 Base-Backbone interact. energy: -0.002 local terms energy: -108.682768 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -32.853 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: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -327.432978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.432978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.722901 (E_RNA) where: Base-Base interactions energy: -222.550 where: short stacking energy: -99.281 Base-Backbone interact. energy: -0.303 local terms energy: -104.869782 where: bonds (distance) C4'-P energy: -11.810 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -24.882 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: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -316.942710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.942710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.536488 (E_RNA) where: Base-Base interactions energy: -215.074 where: short stacking energy: -96.502 Base-Backbone interact. energy: -0.488 local terms energy: -101.974567 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -30.272 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -393.607222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.607222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.753243 (E_RNA) where: Base-Base interactions energy: -269.278 where: short stacking energy: -121.863 Base-Backbone interact. energy: -0.002 local terms energy: -124.472513 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -390.883295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.883295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.985161 (E_RNA) where: Base-Base interactions energy: -270.315 where: short stacking energy: -122.434 Base-Backbone interact. energy: -0.007 local terms energy: -120.663552 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -370.113418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.113418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.151080 (E_RNA) where: Base-Base interactions energy: -250.733 where: short stacking energy: -102.737 Base-Backbone interact. energy: -0.069 local terms energy: -119.349599 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -31.148 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: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -378.378829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.378829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.852285 (E_RNA) where: Base-Base interactions energy: -264.243 where: short stacking energy: -119.456 Base-Backbone interact. energy: -0.010 local terms energy: -114.600217 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -365.699356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.699356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.812123 (E_RNA) where: Base-Base interactions energy: -250.348 where: short stacking energy: -122.113 Base-Backbone interact. energy: -0.006 local terms energy: -115.458174 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -38.203 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: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -360.618143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.618143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.766112 (E_RNA) where: Base-Base interactions energy: -248.270 where: short stacking energy: -110.218 Base-Backbone interact. energy: 0.750 local terms energy: -113.246380 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -29.713 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: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -345.701150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.701150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.772641 (E_RNA) where: Base-Base interactions energy: -238.359 where: short stacking energy: -102.959 Base-Backbone interact. energy: -0.094 local terms energy: -107.320276 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -32.598 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -344.883596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.883596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.052837 (E_RNA) where: Base-Base interactions energy: -243.199 where: short stacking energy: -115.199 Base-Backbone interact. energy: -0.680 local terms energy: -101.173948 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -12.648 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -341.540252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.540252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.758184 (E_RNA) where: Base-Base interactions energy: -243.560 where: short stacking energy: -109.652 Base-Backbone interact. energy: 0.605 local terms energy: -98.803455 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -31.897 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -326.319695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.319695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.676541 (E_RNA) where: Base-Base interactions energy: -225.549 where: short stacking energy: -102.349 Base-Backbone interact. energy: 0.350 local terms energy: -101.476880 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -34.276 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -399.943122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.943122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.056824 (E_RNA) where: Base-Base interactions energy: -270.462 where: short stacking energy: -124.171 Base-Backbone interact. energy: -0.010 local terms energy: -129.584452 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -37.887 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: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -381.423462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.423462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.941387 (E_RNA) where: Base-Base interactions energy: -253.688 where: short stacking energy: -120.574 Base-Backbone interact. energy: -0.978 local terms energy: -127.275057 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -377.522264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.522264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.771036 (E_RNA) where: Base-Base interactions energy: -251.168 where: short stacking energy: -107.467 Base-Backbone interact. energy: 0.100 local terms energy: -126.703052 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -372.222656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.222656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.233876 (E_RNA) where: Base-Base interactions energy: -255.536 where: short stacking energy: -118.319 Base-Backbone interact. energy: -0.017 local terms energy: -116.679961 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -34.608 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: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -357.360270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.360270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.466962 (E_RNA) where: Base-Base interactions energy: -248.931 where: short stacking energy: -99.933 Base-Backbone interact. energy: -0.626 local terms energy: -107.909589 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -28.669 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: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -356.731423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.731423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.064289 (E_RNA) where: Base-Base interactions energy: -236.891 where: short stacking energy: -105.985 Base-Backbone interact. energy: -0.014 local terms energy: -120.159475 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -33.553 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: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -351.666145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.666145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.873349 (E_RNA) where: Base-Base interactions energy: -250.565 where: short stacking energy: -107.828 Base-Backbone interact. energy: 1.090 local terms energy: -102.398105 where: bonds (distance) C4'-P energy: -10.345 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -34.768 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: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -335.209520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.209520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.637606 (E_RNA) where: Base-Base interactions energy: -230.112 where: short stacking energy: -102.772 Base-Backbone interact. energy: -0.312 local terms energy: -105.212939 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -32.265 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -335.104454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.104454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.505906 (E_RNA) where: Base-Base interactions energy: -238.510 where: short stacking energy: -103.929 Base-Backbone interact. energy: -0.263 local terms energy: -96.733435 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -31.025 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -318.568081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.568081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.712408 (E_RNA) where: Base-Base interactions energy: -217.124 where: short stacking energy: -97.026 Base-Backbone interact. energy: -0.024 local terms energy: -101.564807 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -29.250 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -398.437102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.437102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.466514 (E_RNA) where: Base-Base interactions energy: -273.016 where: short stacking energy: -126.159 Base-Backbone interact. energy: -0.673 local terms energy: -124.777531 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -37.128 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: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -382.741975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.741975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.853473 (E_RNA) where: Base-Base interactions energy: -254.351 where: short stacking energy: -112.101 Base-Backbone interact. energy: -0.244 local terms energy: -128.258866 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -35.495 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: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -369.718499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.718499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.737191 (E_RNA) where: Base-Base interactions energy: -247.188 where: short stacking energy: -109.412 Base-Backbone interact. energy: -0.308 local terms energy: -122.241537 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -32.685 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -380.570781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.570781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.619293 (E_RNA) where: Base-Base interactions energy: -257.944 where: short stacking energy: -118.960 Base-Backbone interact. energy: -0.009 local terms energy: -122.665726 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -362.658036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.658036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.879327 (E_RNA) where: Base-Base interactions energy: -242.685 where: short stacking energy: -109.732 Base-Backbone interact. energy: -0.885 local terms energy: -119.309816 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -32.788 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: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -354.846180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.846180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.225971 (E_RNA) where: Base-Base interactions energy: -235.415 where: short stacking energy: -104.500 Base-Backbone interact. energy: -0.136 local terms energy: -119.675162 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -31.167 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: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -348.951471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.951471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.192665 (E_RNA) where: Base-Base interactions energy: -234.235 where: short stacking energy: -106.553 Base-Backbone interact. energy: -0.008 local terms energy: -114.948987 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -330.418794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.418794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.690479 (E_RNA) where: Base-Base interactions energy: -235.834 where: short stacking energy: -104.836 Base-Backbone interact. energy: -0.050 local terms energy: -94.806827 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -11.946 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -29.016 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -339.553058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.553058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.019210 (E_RNA) where: Base-Base interactions energy: -239.944 where: short stacking energy: -106.730 Base-Backbone interact. energy: -0.143 local terms energy: -99.932268 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -33.525 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: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -324.541068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.541068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.957917 (E_RNA) where: Base-Base interactions energy: -219.273 where: short stacking energy: -97.209 Base-Backbone interact. energy: -0.004 local terms energy: -105.680414 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -13.184 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -28.930 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -391.686510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.686510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.825948 (E_RNA) where: Base-Base interactions energy: -261.398 where: short stacking energy: -119.704 Base-Backbone interact. energy: -0.624 local terms energy: -129.803959 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -36.035 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -370.908436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.908436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.279283 (E_RNA) where: Base-Base interactions energy: -253.025 where: short stacking energy: -105.875 Base-Backbone interact. energy: -0.590 local terms energy: -117.664275 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -388.739119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.739119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.840857 (E_RNA) where: Base-Base interactions energy: -276.867 where: short stacking energy: -126.089 Base-Backbone interact. energy: -0.412 local terms energy: -111.561601 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -34.286 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: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -364.961229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.961229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.047112 (E_RNA) where: Base-Base interactions energy: -251.878 where: short stacking energy: -113.928 Base-Backbone interact. energy: -0.002 local terms energy: -113.167207 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -366.098084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.098084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.217364 (E_RNA) where: Base-Base interactions energy: -251.599 where: short stacking energy: -111.446 Base-Backbone interact. energy: -0.316 local terms energy: -114.301594 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -33.878 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: 275 Temperature: 1.150000 Total energy: -361.345713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.345713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.439657 (E_RNA) where: Base-Base interactions energy: -253.061 where: short stacking energy: -108.895 Base-Backbone interact. energy: -0.300 local terms energy: -108.078661 where: bonds (distance) C4'-P energy: -12.296 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -31.060 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -355.575287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.575287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.875695 (E_RNA) where: Base-Base interactions energy: -249.036 where: short stacking energy: -115.901 Base-Backbone interact. energy: -0.298 local terms energy: -106.541615 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -36.062 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -348.784861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.784861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.132651 (E_RNA) where: Base-Base interactions energy: -238.940 where: short stacking energy: -109.246 Base-Backbone interact. energy: -0.736 local terms energy: -109.456936 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -32.099 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: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -336.111811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.111811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.157782 (E_RNA) where: Base-Base interactions energy: -227.176 where: short stacking energy: -99.714 Base-Backbone interact. energy: 0.135 local terms energy: -109.116992 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -27.682 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -331.243180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.243180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.647885 (E_RNA) where: Base-Base interactions energy: -224.430 where: short stacking energy: -100.678 Base-Backbone interact. energy: -0.987 local terms energy: -106.230223 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -31.707 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -395.811374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.811374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.878431 (E_RNA) where: Base-Base interactions energy: -259.829 where: short stacking energy: -121.939 Base-Backbone interact. energy: -0.092 local terms energy: -135.957080 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -392.320098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.320098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.412275 (E_RNA) where: Base-Base interactions energy: -269.446 where: short stacking energy: -122.353 Base-Backbone interact. energy: 1.120 local terms energy: -124.086704 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -36.572 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: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -374.650827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.650827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.756325 (E_RNA) where: Base-Base interactions energy: -253.650 where: short stacking energy: -112.135 Base-Backbone interact. energy: -0.142 local terms energy: -120.964602 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -371.523169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.523169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.743600 (E_RNA) where: Base-Base interactions energy: -241.974 where: short stacking energy: -107.351 Base-Backbone interact. energy: -0.019 local terms energy: -129.750161 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -35.288 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -357.734802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.734802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.869377 (E_RNA) where: Base-Base interactions energy: -242.560 where: short stacking energy: -104.197 Base-Backbone interact. energy: -0.484 local terms energy: -114.825563 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -32.460 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -357.487741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.487741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.336060 (E_RNA) where: Base-Base interactions energy: -242.924 where: short stacking energy: -112.207 Base-Backbone interact. energy: -0.035 local terms energy: -115.377046 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -30.683 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -343.656671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.656671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.775917 (E_RNA) where: Base-Base interactions energy: -235.807 where: short stacking energy: -101.522 Base-Backbone interact. energy: -0.330 local terms energy: -107.639758 where: bonds (distance) C4'-P energy: -11.981 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -343.515495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.515495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.598088 (E_RNA) where: Base-Base interactions energy: -233.174 where: short stacking energy: -100.960 Base-Backbone interact. energy: -0.051 local terms energy: -110.373277 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -33.358 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -331.737807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.737807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.896749 (E_RNA) where: Base-Base interactions energy: -230.347 where: short stacking energy: -99.110 Base-Backbone interact. energy: -0.166 local terms energy: -101.383077 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -29.605 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -322.484112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.484112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.838310 (E_RNA) where: Base-Base interactions energy: -218.253 where: short stacking energy: -92.134 Base-Backbone interact. energy: -0.219 local terms energy: -104.366665 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -31.165 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: 277 Temperature: 0.900000 Total energy: -393.837246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.837246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.042524 (E_RNA) where: Base-Base interactions energy: -266.442 where: short stacking energy: -124.699 Base-Backbone interact. energy: -0.605 local terms energy: -126.995383 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -381.861966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.861966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.978861 (E_RNA) where: Base-Base interactions energy: -263.884 where: short stacking energy: -113.605 Base-Backbone interact. energy: -0.333 local terms energy: -117.761593 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -32.644 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -383.172623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.172623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.513295 (E_RNA) where: Base-Base interactions energy: -260.482 where: short stacking energy: -118.980 Base-Backbone interact. energy: -0.283 local terms energy: -122.748050 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -368.830935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.830935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.048132 (E_RNA) where: Base-Base interactions energy: -257.856 where: short stacking energy: -115.558 Base-Backbone interact. energy: -0.059 local terms energy: -111.132628 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -31.245 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -361.760580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.760580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.190006 (E_RNA) where: Base-Base interactions energy: -245.604 where: short stacking energy: -104.699 Base-Backbone interact. energy: 0.026 local terms energy: -116.612214 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -30.434 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -349.430079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.430079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.937126 (E_RNA) where: Base-Base interactions energy: -242.029 where: short stacking energy: -109.108 Base-Backbone interact. energy: -0.001 local terms energy: -107.906818 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -33.411 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -350.082341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.082341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.644800 (E_RNA) where: Base-Base interactions energy: -232.061 where: short stacking energy: -104.909 Base-Backbone interact. energy: -0.005 local terms energy: -118.579361 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -31.550 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -348.376792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.376792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.484320 (E_RNA) where: Base-Base interactions energy: -241.078 where: short stacking energy: -101.057 Base-Backbone interact. energy: -0.113 local terms energy: -107.293059 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -34.261 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: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -337.992009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.992009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.232150 (E_RNA) where: Base-Base interactions energy: -225.469 where: short stacking energy: -102.096 Base-Backbone interact. energy: -0.437 local terms energy: -113.325712 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -29.898 Dist. restrs. and SS energy: 1.240 (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: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -315.164278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.164278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.517652 (E_RNA) where: Base-Base interactions energy: -225.823 where: short stacking energy: -105.864 Base-Backbone interact. energy: -0.004 local terms energy: -89.691582 where: bonds (distance) C4'-P energy: -9.011 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -33.559 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: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -379.542847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.542847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.843394 (E_RNA) where: Base-Base interactions energy: -255.840 where: short stacking energy: -117.709 Base-Backbone interact. energy: -0.291 local terms energy: -123.712223 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -34.659 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -383.545777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.545777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.729091 (E_RNA) where: Base-Base interactions energy: -251.309 where: short stacking energy: -103.486 Base-Backbone interact. energy: -0.540 local terms energy: -131.880694 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -35.522 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -387.037243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.037243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.159655 (E_RNA) where: Base-Base interactions energy: -265.089 where: short stacking energy: -123.132 Base-Backbone interact. energy: -0.323 local terms energy: -121.747122 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -38.435 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: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -368.672395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.672395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.754745 (E_RNA) where: Base-Base interactions energy: -257.407 where: short stacking energy: -110.647 Base-Backbone interact. energy: -0.630 local terms energy: -110.718161 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -31.096 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -363.447936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.447936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.416554 (E_RNA) where: Base-Base interactions energy: -241.488 where: short stacking energy: -101.162 Base-Backbone interact. energy: -0.012 local terms energy: -122.916841 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -351.905581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.905581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.042755 (E_RNA) where: Base-Base interactions energy: -239.242 where: short stacking energy: -104.667 Base-Backbone interact. energy: -0.714 local terms energy: -112.087054 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -34.173 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: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -343.299226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.299226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.484426 (E_RNA) where: Base-Base interactions energy: -236.318 where: short stacking energy: -107.940 Base-Backbone interact. energy: -0.730 local terms energy: -106.437211 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -31.467 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -337.117799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.117799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.599544 (E_RNA) where: Base-Base interactions energy: -228.052 where: short stacking energy: -98.277 Base-Backbone interact. energy: -0.635 local terms energy: -108.912692 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -31.810 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -306.135372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.135372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.298814 (E_RNA) where: Base-Base interactions energy: -223.966 where: short stacking energy: -87.326 Base-Backbone interact. energy: -0.410 local terms energy: -81.922309 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -11.577 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -21.795 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: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -340.485469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.485469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.061896 (E_RNA) where: Base-Base interactions energy: -229.684 where: short stacking energy: -90.349 Base-Backbone interact. energy: -0.859 local terms energy: -110.518832 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -34.395 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: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -382.876608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.876608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.918279 (E_RNA) where: Base-Base interactions energy: -261.696 where: short stacking energy: -118.063 Base-Backbone interact. energy: -0.829 local terms energy: -120.393864 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -32.779 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: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -394.658093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.658093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.910554 (E_RNA) where: Base-Base interactions energy: -268.216 where: short stacking energy: -121.430 Base-Backbone interact. energy: -0.001 local terms energy: -126.693378 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -376.173600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.173600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.230796 (E_RNA) where: Base-Base interactions energy: -256.029 where: short stacking energy: -114.810 Base-Backbone interact. energy: -0.308 local terms energy: -119.894345 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -366.512244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.512244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.704197 (E_RNA) where: Base-Base interactions energy: -251.151 where: short stacking energy: -106.383 Base-Backbone interact. energy: -0.349 local terms energy: -115.204261 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -30.733 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: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -372.624059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.624059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.755638 (E_RNA) where: Base-Base interactions energy: -251.678 where: short stacking energy: -116.346 Base-Backbone interact. energy: -0.009 local terms energy: -121.068679 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -33.720 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: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -361.107338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.107338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.301866 (E_RNA) where: Base-Base interactions energy: -250.857 where: short stacking energy: -110.315 Base-Backbone interact. energy: -0.004 local terms energy: -110.440487 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -345.234283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.234283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.404874 (E_RNA) where: Base-Base interactions energy: -239.029 where: short stacking energy: -102.315 Base-Backbone interact. energy: -0.090 local terms energy: -106.285275 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -30.411 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: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -356.632988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.632988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.782467 (E_RNA) where: Base-Base interactions energy: -241.831 where: short stacking energy: -112.359 Base-Backbone interact. energy: -0.727 local terms energy: -114.224014 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -34.180 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -334.952396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.952396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.127440 (E_RNA) where: Base-Base interactions energy: -227.338 where: short stacking energy: -101.819 Base-Backbone interact. energy: -0.294 local terms energy: -107.495343 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -30.627 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: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -304.160615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.160615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.095967 (E_RNA) where: Base-Base interactions energy: -212.536 where: short stacking energy: -91.538 Base-Backbone interact. energy: -0.151 local terms energy: -93.409410 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -7.032 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -30.086 Dist. restrs. and SS energy: 1.935 (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: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -394.912223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.912223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.218626 (E_RNA) where: Base-Base interactions energy: -271.444 where: short stacking energy: -120.411 Base-Backbone interact. energy: -0.000 local terms energy: -123.773745 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -386.045775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.045775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.435150 (E_RNA) where: Base-Base interactions energy: -262.113 where: short stacking energy: -125.857 Base-Backbone interact. energy: -0.008 local terms energy: -124.314037 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -372.668025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.668025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.708360 (E_RNA) where: Base-Base interactions energy: -257.205 where: short stacking energy: -112.338 Base-Backbone interact. energy: -0.646 local terms energy: -114.858016 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -33.116 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: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -373.877198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.877198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.086763 (E_RNA) where: Base-Base interactions energy: -256.680 where: short stacking energy: -113.784 Base-Backbone interact. energy: -0.305 local terms energy: -117.102322 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -353.265220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.265220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.493437 (E_RNA) where: Base-Base interactions energy: -236.020 where: short stacking energy: -108.469 Base-Backbone interact. energy: -0.020 local terms energy: -117.453369 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -33.151 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -355.958969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.958969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.238918 (E_RNA) where: Base-Base interactions energy: -244.432 where: short stacking energy: -105.919 Base-Backbone interact. energy: 0.383 local terms energy: -112.190450 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -33.865 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: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -354.282410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.282410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.552647 (E_RNA) where: Base-Base interactions energy: -240.317 where: short stacking energy: -104.375 Base-Backbone interact. energy: -0.046 local terms energy: -114.190345 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -331.421167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.421167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.783842 (E_RNA) where: Base-Base interactions energy: -226.834 where: short stacking energy: -100.822 Base-Backbone interact. energy: -0.259 local terms energy: -104.690888 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -30.450 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: 280 Temperature: 1.300000 Total energy: -322.524056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.524056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.734356 (E_RNA) where: Base-Base interactions energy: -218.447 where: short stacking energy: -94.117 Base-Backbone interact. energy: -0.163 local terms energy: -104.123620 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -30.942 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: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -293.110754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.110754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.042825 (E_RNA) where: Base-Base interactions energy: -198.325 where: short stacking energy: -78.496 Base-Backbone interact. energy: -0.061 local terms energy: -98.656950 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -25.101 Dist. restrs. and SS energy: 3.932 (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: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -399.758487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.758487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.852333 (E_RNA) where: Base-Base interactions energy: -272.935 where: short stacking energy: -121.633 Base-Backbone interact. energy: -0.813 local terms energy: -126.104824 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -382.327060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.327060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.640244 (E_RNA) where: Base-Base interactions energy: -258.067 where: short stacking energy: -108.759 Base-Backbone interact. energy: -0.788 local terms energy: -123.785610 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -33.973 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: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -381.432323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.432323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.777273 (E_RNA) where: Base-Base interactions energy: -258.927 where: short stacking energy: -113.245 Base-Backbone interact. energy: -0.581 local terms energy: -122.268922 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -32.184 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -375.238400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.238400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.398912 (E_RNA) where: Base-Base interactions energy: -250.529 where: short stacking energy: -111.141 Base-Backbone interact. energy: -0.007 local terms energy: -124.863222 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -38.529 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: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -364.243431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.243431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.687681 (E_RNA) where: Base-Base interactions energy: -247.868 where: short stacking energy: -113.555 Base-Backbone interact. energy: -0.204 local terms energy: -116.615499 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -33.677 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: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -347.096496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.096496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.557272 (E_RNA) where: Base-Base interactions energy: -230.010 where: short stacking energy: -105.700 Base-Backbone interact. energy: -0.003 local terms energy: -117.544690 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -357.866579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.866579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.084291 (E_RNA) where: Base-Base interactions energy: -245.501 where: short stacking energy: -107.322 Base-Backbone interact. energy: -0.343 local terms energy: -112.239611 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -32.515 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -354.507522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.507522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.628792 (E_RNA) where: Base-Base interactions energy: -238.715 where: short stacking energy: -110.968 Base-Backbone interact. energy: 1.295 local terms energy: -117.208877 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -34.886 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: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -337.163898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.163898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.372063 (E_RNA) where: Base-Base interactions energy: -231.305 where: short stacking energy: -100.363 Base-Backbone interact. energy: -0.132 local terms energy: -105.934663 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -34.302 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: 281 Temperature: 1.350000 Total energy: -287.983872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.983872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.747099 (E_RNA) where: Base-Base interactions energy: -190.999 where: short stacking energy: -84.190 Base-Backbone interact. energy: -0.193 local terms energy: -101.555539 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -24.231 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -391.529861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.529861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.685928 (E_RNA) where: Base-Base interactions energy: -265.601 where: short stacking energy: -115.868 Base-Backbone interact. energy: -0.562 local terms energy: -125.523184 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -388.702486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.702486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.816600 (E_RNA) where: Base-Base interactions energy: -261.770 where: short stacking energy: -116.661 Base-Backbone interact. energy: -0.019 local terms energy: -127.028071 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -37.083 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: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -385.290817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.290817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.507855 (E_RNA) where: Base-Base interactions energy: -266.590 where: short stacking energy: -120.028 Base-Backbone interact. energy: -0.401 local terms energy: -118.516808 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -375.525603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.525603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.829243 (E_RNA) where: Base-Base interactions energy: -248.582 where: short stacking energy: -107.974 Base-Backbone interact. energy: -0.933 local terms energy: -126.314284 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -34.744 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -374.786529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.786529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.899871 (E_RNA) where: Base-Base interactions energy: -264.599 where: short stacking energy: -115.114 Base-Backbone interact. energy: -0.000 local terms energy: -110.300731 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -33.556 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -359.369903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.369903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.763486 (E_RNA) where: Base-Base interactions energy: -247.806 where: short stacking energy: -104.767 Base-Backbone interact. energy: -0.186 local terms energy: -111.771642 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -33.716 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: 282 Temperature: 1.200000 Total energy: -352.437138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.437138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.119621 (E_RNA) where: Base-Base interactions energy: -240.127 where: short stacking energy: -109.735 Base-Backbone interact. energy: -0.112 local terms energy: -112.880925 where: bonds (distance) C4'-P energy: -11.485 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -33.501 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -340.723073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.723073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.005014 (E_RNA) where: Base-Base interactions energy: -233.699 where: short stacking energy: -104.929 Base-Backbone interact. energy: -0.008 local terms energy: -107.298314 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -30.811 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: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -329.829708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.829708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.956690 (E_RNA) where: Base-Base interactions energy: -231.529 where: short stacking energy: -101.208 Base-Backbone interact. energy: -0.061 local terms energy: -98.365954 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -12.206 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -30.319 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: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -297.100932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.100932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.621927 (E_RNA) where: Base-Base interactions energy: -204.577 where: short stacking energy: -84.803 Base-Backbone interact. energy: 0.614 local terms energy: -94.658757 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -24.293 Dist. restrs. and SS energy: 1.521 (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: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -389.926374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.926374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.932307 (E_RNA) where: Base-Base interactions energy: -262.626 where: short stacking energy: -115.820 Base-Backbone interact. energy: -0.508 local terms energy: -126.798220 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -36.943 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: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -389.713037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.713037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.836507 (E_RNA) where: Base-Base interactions energy: -262.397 where: short stacking energy: -115.982 Base-Backbone interact. energy: -0.008 local terms energy: -127.432261 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -383.767882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.767882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.054959 (E_RNA) where: Base-Base interactions energy: -265.763 where: short stacking energy: -122.765 Base-Backbone interact. energy: -1.145 local terms energy: -117.147216 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -40.250 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: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -386.459192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.459192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.462789 (E_RNA) where: Base-Base interactions energy: -258.719 where: short stacking energy: -117.169 Base-Backbone interact. energy: -0.583 local terms energy: -127.161089 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -37.966 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: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -374.558003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.558003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.897287 (E_RNA) where: Base-Base interactions energy: -259.417 where: short stacking energy: -117.168 Base-Backbone interact. energy: 1.463 local terms energy: -116.943404 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -351.750683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.750683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.993634 (E_RNA) where: Base-Base interactions energy: -241.278 where: short stacking energy: -104.044 Base-Backbone interact. energy: -0.004 local terms energy: -110.712071 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -32.040 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: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -356.030399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.030399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.228920 (E_RNA) where: Base-Base interactions energy: -240.798 where: short stacking energy: -104.369 Base-Backbone interact. energy: 1.020 local terms energy: -116.450719 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -338.619969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.619969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.329528 (E_RNA) where: Base-Base interactions energy: -237.995 where: short stacking energy: -101.583 Base-Backbone interact. energy: -0.389 local terms energy: -100.945037 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -28.535 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -332.966885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.966885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.021680 (E_RNA) where: Base-Base interactions energy: -228.411 where: short stacking energy: -98.560 Base-Backbone interact. energy: -0.016 local terms energy: -104.594751 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -30.664 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -319.589836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.589836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.037633 (E_RNA) where: Base-Base interactions energy: -207.843 where: short stacking energy: -92.689 Base-Backbone interact. energy: -0.125 local terms energy: -112.069239 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -30.271 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: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -386.102407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.102407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.215057 (E_RNA) where: Base-Base interactions energy: -268.454 where: short stacking energy: -125.357 Base-Backbone interact. energy: -0.271 local terms energy: -117.489448 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -387.599612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.599612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.787149 (E_RNA) where: Base-Base interactions energy: -268.045 where: short stacking energy: -115.557 Base-Backbone interact. energy: -0.102 local terms energy: -119.640358 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -385.498056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.498056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.755617 (E_RNA) where: Base-Base interactions energy: -263.929 where: short stacking energy: -120.005 Base-Backbone interact. energy: -0.001 local terms energy: -121.825340 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -35.697 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: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -373.384996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.384996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.528187 (E_RNA) where: Base-Base interactions energy: -253.804 where: short stacking energy: -113.220 Base-Backbone interact. energy: -0.603 local terms energy: -119.121305 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -360.172401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.172401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.320884 (E_RNA) where: Base-Base interactions energy: -238.824 where: short stacking energy: -103.468 Base-Backbone interact. energy: -0.003 local terms energy: -121.494473 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -33.504 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: -348.007144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.007144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.092425 (E_RNA) where: Base-Base interactions energy: -236.259 where: short stacking energy: -107.603 Base-Backbone interact. energy: -0.636 local terms energy: -111.197391 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -33.028 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: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -361.654906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.654906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.922959 (E_RNA) where: Base-Base interactions energy: -248.846 where: short stacking energy: -102.319 Base-Backbone interact. energy: -0.216 local terms energy: -112.860943 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -33.754 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -341.076701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.076701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.223565 (E_RNA) where: Base-Base interactions energy: -236.569 where: short stacking energy: -98.653 Base-Backbone interact. energy: 0.092 local terms energy: -104.746901 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -28.406 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -326.266782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.266782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.481197 (E_RNA) where: Base-Base interactions energy: -221.968 where: short stacking energy: -93.239 Base-Backbone interact. energy: -0.098 local terms energy: -104.414934 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -322.159519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.159519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.887029 (E_RNA) where: Base-Base interactions energy: -227.922 where: short stacking energy: -107.596 Base-Backbone interact. energy: -0.017 local terms energy: -94.948389 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -11.813 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -31.835 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: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -396.041592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.041592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.234857 (E_RNA) where: Base-Base interactions energy: -270.492 where: short stacking energy: -114.708 Base-Backbone interact. energy: -0.312 local terms energy: -125.431340 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -38.322 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: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -388.444195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.444195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.503719 (E_RNA) where: Base-Base interactions energy: -270.428 where: short stacking energy: -116.476 Base-Backbone interact. energy: -0.133 local terms energy: -117.942738 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -30.470 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: 285 Temperature: 1.000000 Total energy: -373.955954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.955954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.206947 (E_RNA) where: Base-Base interactions energy: -250.676 where: short stacking energy: -120.583 Base-Backbone interact. energy: -1.515 local terms energy: -122.015766 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -36.067 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: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -366.786318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.786318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.987101 (E_RNA) where: Base-Base interactions energy: -254.673 where: short stacking energy: -112.893 Base-Backbone interact. energy: -0.218 local terms energy: -112.096198 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -360.426332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.426332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.681407 (E_RNA) where: Base-Base interactions energy: -243.162 where: short stacking energy: -107.116 Base-Backbone interact. energy: -0.665 local terms energy: -116.853883 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -33.584 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -360.226437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.226437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.510557 (E_RNA) where: Base-Base interactions energy: -238.565 where: short stacking energy: -102.861 Base-Backbone interact. energy: -0.082 local terms energy: -121.862920 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -359.558908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.558908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.921292 (E_RNA) where: Base-Base interactions energy: -246.561 where: short stacking energy: -111.112 Base-Backbone interact. energy: -0.142 local terms energy: -113.217697 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -32.591 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -336.539874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.539874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.729558 (E_RNA) where: Base-Base interactions energy: -232.889 where: short stacking energy: -100.212 Base-Backbone interact. energy: -0.419 local terms energy: -103.420958 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -30.448 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: 285 Temperature: 1.300000 Total energy: -334.261459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.261459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.636242 (E_RNA) where: Base-Base interactions energy: -235.106 where: short stacking energy: -108.968 Base-Backbone interact. energy: -0.140 local terms energy: -99.390254 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -29.703 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: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -317.477126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.477126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.097312 (E_RNA) where: Base-Base interactions energy: -216.082 where: short stacking energy: -94.797 Base-Backbone interact. energy: 0.487 local terms energy: -102.502578 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -30.388 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: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -398.003998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.003998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.076902 (E_RNA) where: Base-Base interactions energy: -280.349 where: short stacking energy: -124.882 Base-Backbone interact. energy: -0.125 local terms energy: -117.603718 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -33.804 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: 286 Temperature: 0.950000 Total energy: -391.785630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.785630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.839506 (E_RNA) where: Base-Base interactions energy: -267.959 where: short stacking energy: -123.508 Base-Backbone interact. energy: -0.013 local terms energy: -123.867191 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -35.188 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: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -385.525133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.525133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.666247 (E_RNA) where: Base-Base interactions energy: -263.999 where: short stacking energy: -119.394 Base-Backbone interact. energy: -0.216 local terms energy: -121.451223 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -34.858 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: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -371.167646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.167646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.384913 (E_RNA) where: Base-Base interactions energy: -255.470 where: short stacking energy: -110.697 Base-Backbone interact. energy: -0.807 local terms energy: -115.107659 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -32.929 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: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -352.082794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.082794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.660789 (E_RNA) where: Base-Base interactions energy: -240.147 where: short stacking energy: -106.703 Base-Backbone interact. energy: -0.242 local terms energy: -112.271149 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -34.037 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -363.344460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.344460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.874231 (E_RNA) where: Base-Base interactions energy: -248.264 where: short stacking energy: -106.567 Base-Backbone interact. energy: -0.305 local terms energy: -115.305828 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -31.898 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -345.099144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.099144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.251561 (E_RNA) where: Base-Base interactions energy: -241.598 where: short stacking energy: -103.546 Base-Backbone interact. energy: 0.370 local terms energy: -104.022949 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -32.122 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -337.109587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.109587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.340147 (E_RNA) where: Base-Base interactions energy: -230.169 where: short stacking energy: -107.658 Base-Backbone interact. energy: 1.340 local terms energy: -108.511222 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -31.064 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -332.835191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.835191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.934735 (E_RNA) where: Base-Base interactions energy: -232.949 where: short stacking energy: -102.906 Base-Backbone interact. energy: -0.598 local terms energy: -99.387746 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -32.388 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -335.714177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.714177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.917655 (E_RNA) where: Base-Base interactions energy: -222.275 where: short stacking energy: -102.324 Base-Backbone interact. energy: -0.067 local terms energy: -114.576130 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -397.593554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.593554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.689943 (E_RNA) where: Base-Base interactions energy: -271.812 where: short stacking energy: -119.195 Base-Backbone interact. energy: -0.012 local terms energy: -125.865809 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -389.847975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.847975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.933466 (E_RNA) where: Base-Base interactions energy: -260.244 where: short stacking energy: -117.981 Base-Backbone interact. energy: -0.010 local terms energy: -129.679687 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -386.417735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.417735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.710925 (E_RNA) where: Base-Base interactions energy: -266.584 where: short stacking energy: -123.808 Base-Backbone interact. energy: -0.378 local terms energy: -119.748849 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -359.502307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.502307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.602704 (E_RNA) where: Base-Base interactions energy: -239.840 where: short stacking energy: -103.123 Base-Backbone interact. energy: -0.295 local terms energy: -119.467417 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -30.676 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -360.130513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.130513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.351727 (E_RNA) where: Base-Base interactions energy: -249.338 where: short stacking energy: -105.641 Base-Backbone interact. energy: -0.126 local terms energy: -110.887808 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -32.294 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: 287 Temperature: 1.150000 Total energy: -365.864706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.864706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.330373 (E_RNA) where: Base-Base interactions energy: -257.135 where: short stacking energy: -104.751 Base-Backbone interact. energy: -0.619 local terms energy: -108.576830 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -33.408 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -353.113001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.113001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.596201 (E_RNA) where: Base-Base interactions energy: -240.138 where: short stacking energy: -100.326 Base-Backbone interact. energy: -0.013 local terms energy: -113.445274 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -32.716 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: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -339.355656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.355656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.887496 (E_RNA) where: Base-Base interactions energy: -224.097 where: short stacking energy: -104.525 Base-Backbone interact. energy: -0.018 local terms energy: -115.772556 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -28.962 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: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -323.195838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.195838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.715159 (E_RNA) where: Base-Base interactions energy: -224.377 where: short stacking energy: -93.145 Base-Backbone interact. energy: -0.676 local terms energy: -98.662465 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -12.536 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -31.696 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: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -306.726632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.726632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.088672 (E_RNA) where: Base-Base interactions energy: -204.795 where: short stacking energy: -92.174 Base-Backbone interact. energy: -0.558 local terms energy: -103.736149 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -27.707 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -399.273510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.273510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.279159 (E_RNA) where: Base-Base interactions energy: -264.623 where: short stacking energy: -121.130 Base-Backbone interact. energy: -0.088 local terms energy: -134.568202 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -37.647 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: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -380.632078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.632078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.082478 (E_RNA) where: Base-Base interactions energy: -257.010 where: short stacking energy: -111.289 Base-Backbone interact. energy: -0.941 local terms energy: -123.132039 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -370.144514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.144514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.217793 (E_RNA) where: Base-Base interactions energy: -248.594 where: short stacking energy: -106.479 Base-Backbone interact. energy: 0.345 local terms energy: -121.969289 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -33.120 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: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -369.050793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.050793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.521210 (E_RNA) where: Base-Base interactions energy: -251.241 where: short stacking energy: -121.939 Base-Backbone interact. energy: -0.018 local terms energy: -118.262042 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -367.206806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.206806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.245680 (E_RNA) where: Base-Base interactions energy: -253.010 where: short stacking energy: -112.046 Base-Backbone interact. energy: -0.031 local terms energy: -114.204412 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -348.576451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.576451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.669669 (E_RNA) where: Base-Base interactions energy: -236.251 where: short stacking energy: -105.429 Base-Backbone interact. energy: 0.834 local terms energy: -113.252612 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -31.277 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -349.975617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.975617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.372933 (E_RNA) where: Base-Base interactions energy: -238.999 where: short stacking energy: -102.417 Base-Backbone interact. energy: -0.296 local terms energy: -111.078438 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -33.330 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -337.877625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.877625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.263747 (E_RNA) where: Base-Base interactions energy: -237.898 where: short stacking energy: -105.169 Base-Backbone interact. energy: -0.091 local terms energy: -100.274253 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -30.100 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -333.774814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.774814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.393827 (E_RNA) where: Base-Base interactions energy: -231.957 where: short stacking energy: -107.233 Base-Backbone interact. energy: -0.005 local terms energy: -102.432166 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -30.847 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -337.817147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.817147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.962382 (E_RNA) where: Base-Base interactions energy: -232.323 where: short stacking energy: -107.076 Base-Backbone interact. energy: -0.002 local terms energy: -105.637671 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -34.739 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -403.497786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.497786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.531899 (E_RNA) where: Base-Base interactions energy: -275.526 where: short stacking energy: -131.993 Base-Backbone interact. energy: -0.411 local terms energy: -127.595190 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -36.844 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: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -376.086592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.086592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.086592 (E_RNA) where: Base-Base interactions energy: -261.399 where: short stacking energy: -116.451 Base-Backbone interact. energy: -0.074 local terms energy: -114.614337 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -370.283006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.283006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.410921 (E_RNA) where: Base-Base interactions energy: -249.349 where: short stacking energy: -106.245 Base-Backbone interact. energy: -0.726 local terms energy: -120.335290 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -32.151 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -372.936649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.936649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.079033 (E_RNA) where: Base-Base interactions energy: -259.481 where: short stacking energy: -114.889 Base-Backbone interact. energy: 0.152 local terms energy: -113.749675 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -34.553 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: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -361.359361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.359361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.488566 (E_RNA) where: Base-Base interactions energy: -244.619 where: short stacking energy: -109.910 Base-Backbone interact. energy: -0.236 local terms energy: -116.634092 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -34.825 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: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -351.618635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.618635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.900133 (E_RNA) where: Base-Base interactions energy: -232.246 where: short stacking energy: -99.938 Base-Backbone interact. energy: -0.025 local terms energy: -119.629661 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -30.599 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: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -344.337513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.337513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.484713 (E_RNA) where: Base-Base interactions energy: -239.974 where: short stacking energy: -99.848 Base-Backbone interact. energy: -0.049 local terms energy: -104.461998 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -29.649 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -348.901699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.901699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.303726 (E_RNA) where: Base-Base interactions energy: -242.434 where: short stacking energy: -104.346 Base-Backbone interact. energy: -0.695 local terms energy: -106.174835 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -32.166 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: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -342.243769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.243769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.368492 (E_RNA) where: Base-Base interactions energy: -239.473 where: short stacking energy: -103.635 Base-Backbone interact. energy: -0.221 local terms energy: -102.674361 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -32.725 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -321.712872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.712872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.562094 (E_RNA) where: Base-Base interactions energy: -219.046 where: short stacking energy: -85.242 Base-Backbone interact. energy: -0.461 local terms energy: -103.055119 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -24.699 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -380.028563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.028563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.227087 (E_RNA) where: Base-Base interactions energy: -256.093 where: short stacking energy: -118.415 Base-Backbone interact. energy: -0.036 local terms energy: -124.097884 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -32.731 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: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -387.380159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.380159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.740905 (E_RNA) where: Base-Base interactions energy: -256.919 where: short stacking energy: -115.051 Base-Backbone interact. energy: 0.032 local terms energy: -130.853620 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -37.791 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: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -385.897414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.897414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.993556 (E_RNA) where: Base-Base interactions energy: -258.582 where: short stacking energy: -109.963 Base-Backbone interact. energy: -0.261 local terms energy: -127.150738 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -372.596001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.596001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.611854 (E_RNA) where: Base-Base interactions energy: -259.146 where: short stacking energy: -114.349 Base-Backbone interact. energy: -0.154 local terms energy: -113.311814 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -31.398 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: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -357.599426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.599426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.704117 (E_RNA) where: Base-Base interactions energy: -245.301 where: short stacking energy: -95.446 Base-Backbone interact. energy: -0.056 local terms energy: -112.347025 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -28.604 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -366.779480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.779480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.863960 (E_RNA) where: Base-Base interactions energy: -255.780 where: short stacking energy: -115.632 Base-Backbone interact. energy: -0.515 local terms energy: -110.568649 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -14.425 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -33.191 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -345.414792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.414792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.974160 (E_RNA) where: Base-Base interactions energy: -235.591 where: short stacking energy: -104.120 Base-Backbone interact. energy: -0.005 local terms energy: -110.378422 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -33.646 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -345.335503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.335503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.540095 (E_RNA) where: Base-Base interactions energy: -239.435 where: short stacking energy: -94.035 Base-Backbone interact. energy: -0.007 local terms energy: -106.098659 where: bonds (distance) C4'-P energy: -11.902 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -33.465 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -332.772152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.772152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.026416 (E_RNA) where: Base-Base interactions energy: -233.083 where: short stacking energy: -101.413 Base-Backbone interact. energy: -0.197 local terms energy: -99.746528 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -320.879461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.879461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.280378 (E_RNA) where: Base-Base interactions energy: -212.437 where: short stacking energy: -93.431 Base-Backbone interact. energy: -0.061 local terms energy: -108.782295 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -30.446 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: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -379.802661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.802661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.899858 (E_RNA) where: Base-Base interactions energy: -254.910 where: short stacking energy: -116.123 Base-Backbone interact. energy: -0.104 local terms energy: -124.885734 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -37.726 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: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -387.316657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.316657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.387367 (E_RNA) where: Base-Base interactions energy: -268.404 where: short stacking energy: -126.585 Base-Backbone interact. energy: -0.007 local terms energy: -118.975991 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -379.967654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.967654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.100090 (E_RNA) where: Base-Base interactions energy: -256.567 where: short stacking energy: -110.211 Base-Backbone interact. energy: -0.032 local terms energy: -123.501155 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -32.560 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: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -359.180046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.180046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.402037 (E_RNA) where: Base-Base interactions energy: -237.283 where: short stacking energy: -107.339 Base-Backbone interact. energy: 1.106 local terms energy: -123.225749 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -32.519 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -366.810635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.810635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.003444 (E_RNA) where: Base-Base interactions energy: -246.351 where: short stacking energy: -98.803 Base-Backbone interact. energy: -0.298 local terms energy: -120.354100 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -29.821 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: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -360.221667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.221667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.530791 (E_RNA) where: Base-Base interactions energy: -243.656 where: short stacking energy: -107.646 Base-Backbone interact. energy: -0.001 local terms energy: -116.873619 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -337.877099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.877099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.277931 (E_RNA) where: Base-Base interactions energy: -231.297 where: short stacking energy: -99.252 Base-Backbone interact. energy: -0.194 local terms energy: -106.786334 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -32.362 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -336.257866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.257866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.388338 (E_RNA) where: Base-Base interactions energy: -225.598 where: short stacking energy: -95.147 Base-Backbone interact. energy: -0.125 local terms energy: -110.665922 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -28.762 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -332.643597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.643597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.959646 (E_RNA) where: Base-Base interactions energy: -230.009 where: short stacking energy: -106.879 Base-Backbone interact. energy: -0.006 local terms energy: -102.944440 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -31.169 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -316.726967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.726967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.081153 (E_RNA) where: Base-Base interactions energy: -212.473 where: short stacking energy: -91.978 Base-Backbone interact. energy: -0.146 local terms energy: -104.462031 where: bonds (distance) C4'-P energy: -12.581 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -31.740 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -386.905204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.905204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.081704 (E_RNA) where: Base-Base interactions energy: -267.318 where: short stacking energy: -116.764 Base-Backbone interact. energy: -0.001 local terms energy: -119.762475 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -35.429 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -388.505282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.505282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.640488 (E_RNA) where: Base-Base interactions energy: -263.407 where: short stacking energy: -117.651 Base-Backbone interact. energy: -0.031 local terms energy: -125.201775 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -36.773 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: 292 Temperature: 1.000000 Total energy: -378.882079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.882079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.382211 (E_RNA) where: Base-Base interactions energy: -260.885 where: short stacking energy: -110.757 Base-Backbone interact. energy: -1.628 local terms energy: -116.869799 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -34.336 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: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -363.623726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.623726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.711510 (E_RNA) where: Base-Base interactions energy: -246.996 where: short stacking energy: -117.467 Base-Backbone interact. energy: -0.014 local terms energy: -116.701230 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -32.388 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -347.088720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.088720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.392104 (E_RNA) where: Base-Base interactions energy: -242.803 where: short stacking energy: -92.948 Base-Backbone interact. energy: -0.096 local terms energy: -104.493657 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -31.857 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: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -354.336790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.336790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.385732 (E_RNA) where: Base-Base interactions energy: -235.575 where: short stacking energy: -100.547 Base-Backbone interact. energy: -0.247 local terms energy: -118.564300 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -34.668 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -345.819723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.819723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.354269 (E_RNA) where: Base-Base interactions energy: -234.232 where: short stacking energy: -99.574 Base-Backbone interact. energy: -0.095 local terms energy: -112.026473 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -29.825 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -341.456225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.456225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.848387 (E_RNA) where: Base-Base interactions energy: -237.959 where: short stacking energy: -102.798 Base-Backbone interact. energy: -0.084 local terms energy: -103.805780 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -31.022 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: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -324.266759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.266759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.174329 (E_RNA) where: Base-Base interactions energy: -214.740 where: short stacking energy: -96.021 Base-Backbone interact. energy: -0.005 local terms energy: -110.429233 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -28.850 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -324.848676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.848676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.148576 (E_RNA) where: Base-Base interactions energy: -220.986 where: short stacking energy: -102.184 Base-Backbone interact. energy: -0.065 local terms energy: -104.097573 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -13.791 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -31.195 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -393.094314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.094314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.097110 (E_RNA) where: Base-Base interactions energy: -271.003 where: short stacking energy: -125.520 Base-Backbone interact. energy: -0.008 local terms energy: -122.086071 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -39.330 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: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -389.138435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.138435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.158104 (E_RNA) where: Base-Base interactions energy: -272.108 where: short stacking energy: -118.539 Base-Backbone interact. energy: -0.151 local terms energy: -116.899115 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -35.128 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: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -380.978896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.978896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.426909 (E_RNA) where: Base-Base interactions energy: -265.801 where: short stacking energy: -115.581 Base-Backbone interact. energy: -0.152 local terms energy: -115.474658 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -32.850 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -371.175656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.175656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.469774 (E_RNA) where: Base-Base interactions energy: -250.594 where: short stacking energy: -116.319 Base-Backbone interact. energy: -0.544 local terms energy: -120.331857 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -35.300 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: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -356.397917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.397917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.452793 (E_RNA) where: Base-Base interactions energy: -241.442 where: short stacking energy: -107.270 Base-Backbone interact. energy: -0.017 local terms energy: -114.993563 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -30.820 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -350.681969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.681969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.781145 (E_RNA) where: Base-Base interactions energy: -245.135 where: short stacking energy: -105.284 Base-Backbone interact. energy: -0.876 local terms energy: -104.769793 where: bonds (distance) C4'-P energy: -12.863 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -364.523486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.523486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.028683 (E_RNA) where: Base-Base interactions energy: -250.891 where: short stacking energy: -118.205 Base-Backbone interact. energy: -0.493 local terms energy: -113.644489 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -351.989208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.989208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.746660 (E_RNA) where: Base-Base interactions energy: -233.557 where: short stacking energy: -112.673 Base-Backbone interact. energy: -0.302 local terms energy: -118.887421 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -334.416690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.416690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.699517 (E_RNA) where: Base-Base interactions energy: -233.378 where: short stacking energy: -93.673 Base-Backbone interact. energy: -0.009 local terms energy: -101.312017 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -26.409 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -333.215647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.215647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.473694 (E_RNA) where: Base-Base interactions energy: -235.796 where: short stacking energy: -105.292 Base-Backbone interact. energy: -0.375 local terms energy: -97.302195 where: bonds (distance) C4'-P energy: -5.881 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -33.440 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: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -396.281590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.281590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.405651 (E_RNA) where: Base-Base interactions energy: -271.493 where: short stacking energy: -111.846 Base-Backbone interact. energy: -0.058 local terms energy: -124.855150 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -378.202018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.202018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.208895 (E_RNA) where: Base-Base interactions energy: -262.625 where: short stacking energy: -116.723 Base-Backbone interact. energy: -0.417 local terms energy: -115.166978 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -31.112 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: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -378.194577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.194577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.574313 (E_RNA) where: Base-Base interactions energy: -258.265 where: short stacking energy: -113.654 Base-Backbone interact. energy: -0.103 local terms energy: -120.207139 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -376.677078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.677078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.739455 (E_RNA) where: Base-Base interactions energy: -254.616 where: short stacking energy: -116.000 Base-Backbone interact. energy: -0.637 local terms energy: -121.487158 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -33.584 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -357.042839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.042839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.096243 (E_RNA) where: Base-Base interactions energy: -247.797 where: short stacking energy: -106.172 Base-Backbone interact. energy: -0.025 local terms energy: -109.273818 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -29.698 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: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -357.443729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.443729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.735780 (E_RNA) where: Base-Base interactions energy: -245.918 where: short stacking energy: -113.159 Base-Backbone interact. energy: -0.003 local terms energy: -111.814379 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -32.847 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -352.377125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.377125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.102161 (E_RNA) where: Base-Base interactions energy: -236.665 where: short stacking energy: -103.587 Base-Backbone interact. energy: 0.879 local terms energy: -117.316464 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -33.213 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -334.278476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.278476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.423674 (E_RNA) where: Base-Base interactions energy: -231.228 where: short stacking energy: -98.972 Base-Backbone interact. energy: -0.002 local terms energy: -104.193714 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -31.895 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -344.942624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.942624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.256463 (E_RNA) where: Base-Base interactions energy: -246.534 where: short stacking energy: -106.695 Base-Backbone interact. energy: -0.046 local terms energy: -98.676013 where: bonds (distance) C4'-P energy: -10.913 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -30.932 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: 294 Temperature: 1.350000 Total energy: -322.767476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.767476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.056994 (E_RNA) where: Base-Base interactions energy: -222.387 where: short stacking energy: -96.749 Base-Backbone interact. energy: -0.008 local terms energy: -100.661593 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -32.839 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: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -393.189080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.189080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.372928 (E_RNA) where: Base-Base interactions energy: -276.106 where: short stacking energy: -118.041 Base-Backbone interact. energy: -0.248 local terms energy: -117.019456 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -33.477 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -384.644063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.644063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.878066 (E_RNA) where: Base-Base interactions energy: -264.171 where: short stacking energy: -118.621 Base-Backbone interact. energy: -0.123 local terms energy: -120.584804 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -36.005 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: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -395.106825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.106825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.131699 (E_RNA) where: Base-Base interactions energy: -270.505 where: short stacking energy: -122.886 Base-Backbone interact. energy: -0.005 local terms energy: -124.621732 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -34.128 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -361.264434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.264434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.365123 (E_RNA) where: Base-Base interactions energy: -240.619 where: short stacking energy: -102.827 Base-Backbone interact. energy: 0.289 local terms energy: -121.034279 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -375.642442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.642442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.083379 (E_RNA) where: Base-Base interactions energy: -258.217 where: short stacking energy: -107.623 Base-Backbone interact. energy: -0.038 local terms energy: -117.828596 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -35.717 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -355.224451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.224451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.417574 (E_RNA) where: Base-Base interactions energy: -243.992 where: short stacking energy: -112.670 Base-Backbone interact. energy: -0.042 local terms energy: -111.383247 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -31.777 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: 295 Temperature: 1.200000 Total energy: -344.916737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.916737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.158703 (E_RNA) where: Base-Base interactions energy: -231.146 where: short stacking energy: -101.685 Base-Backbone interact. energy: -0.013 local terms energy: -113.999556 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -30.728 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -349.768867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.768867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.958049 (E_RNA) where: Base-Base interactions energy: -237.856 where: short stacking energy: -106.373 Base-Backbone interact. energy: -0.009 local terms energy: -112.092989 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -36.215 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: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -345.146335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.146335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.294286 (E_RNA) where: Base-Base interactions energy: -236.675 where: short stacking energy: -101.490 Base-Backbone interact. energy: -0.569 local terms energy: -109.050043 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -31.327 Dist. restrs. and SS energy: 1.148 (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: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -330.831627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.831627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.994290 (E_RNA) where: Base-Base interactions energy: -224.054 where: short stacking energy: -101.894 Base-Backbone interact. energy: -0.044 local terms energy: -106.896233 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -28.817 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: 296 Temperature: 0.900000 Total energy: -394.512105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.512105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.001056 (E_RNA) where: Base-Base interactions energy: -269.778 where: short stacking energy: -118.693 Base-Backbone interact. energy: -0.032 local terms energy: -125.191026 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -387.344126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.344126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.424107 (E_RNA) where: Base-Base interactions energy: -266.772 where: short stacking energy: -120.324 Base-Backbone interact. energy: -0.035 local terms energy: -120.616879 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -40.028 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -383.890348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.890348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.127471 (E_RNA) where: Base-Base interactions energy: -261.970 where: short stacking energy: -122.610 Base-Backbone interact. energy: -0.368 local terms energy: -121.790102 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -366.980931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.980931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.366947 (E_RNA) where: Base-Base interactions energy: -246.127 where: short stacking energy: -110.912 Base-Backbone interact. energy: -0.004 local terms energy: -121.235747 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -37.096 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: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -368.275694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.275694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.304871 (E_RNA) where: Base-Base interactions energy: -248.970 where: short stacking energy: -114.151 Base-Backbone interact. energy: -0.221 local terms energy: -119.114174 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -34.098 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -369.773961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.773961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.841349 (E_RNA) where: Base-Base interactions energy: -255.880 where: short stacking energy: -115.654 Base-Backbone interact. energy: -1.285 local terms energy: -112.675860 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -38.260 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: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -344.943017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.943017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.231387 (E_RNA) where: Base-Base interactions energy: -237.911 where: short stacking energy: -108.655 Base-Backbone interact. energy: -0.007 local terms energy: -107.313730 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -31.062 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: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -343.260699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.260699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.501266 (E_RNA) where: Base-Base interactions energy: -225.871 where: short stacking energy: -100.377 Base-Backbone interact. energy: 0.873 local terms energy: -118.503453 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -30.285 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: 296 Temperature: 1.300000 Total energy: -320.908542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.908542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.578969 (E_RNA) where: Base-Base interactions energy: -211.325 where: short stacking energy: -96.138 Base-Backbone interact. energy: -0.114 local terms energy: -110.139277 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -29.136 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: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -338.367887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.367887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.635269 (E_RNA) where: Base-Base interactions energy: -224.758 where: short stacking energy: -103.204 Base-Backbone interact. energy: 0.189 local terms energy: -114.066565 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -31.123 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: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -390.063646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.063646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.116658 (E_RNA) where: Base-Base interactions energy: -265.381 where: short stacking energy: -119.383 Base-Backbone interact. energy: -0.009 local terms energy: -124.726351 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -36.596 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -384.298733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.298733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.462470 (E_RNA) where: Base-Base interactions energy: -260.969 where: short stacking energy: -114.452 Base-Backbone interact. energy: -0.278 local terms energy: -123.215364 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -33.530 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: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -376.914390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.914390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.056584 (E_RNA) where: Base-Base interactions energy: -264.950 where: short stacking energy: -113.754 Base-Backbone interact. energy: -0.248 local terms energy: -111.859310 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -31.529 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: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -380.505734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.505734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.616131 (E_RNA) where: Base-Base interactions energy: -264.078 where: short stacking energy: -119.796 Base-Backbone interact. energy: -0.051 local terms energy: -116.487379 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -35.758 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: 297 Temperature: 1.100000 Total energy: -371.351689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.351689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.544570 (E_RNA) where: Base-Base interactions energy: -256.388 where: short stacking energy: -112.320 Base-Backbone interact. energy: -0.006 local terms energy: -115.150358 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -30.727 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: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -352.703982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.703982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.884268 (E_RNA) where: Base-Base interactions energy: -243.941 where: short stacking energy: -105.877 Base-Backbone interact. energy: 0.432 local terms energy: -109.374655 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -7.091 tors. eta vs tors. theta energy: -33.457 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: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -328.546691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.546691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.854655 (E_RNA) where: Base-Base interactions energy: -227.325 where: short stacking energy: -95.745 Base-Backbone interact. energy: -0.096 local terms energy: -101.433719 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -31.005 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -333.229160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.229160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.372138 (E_RNA) where: Base-Base interactions energy: -228.138 where: short stacking energy: -99.403 Base-Backbone interact. energy: -0.121 local terms energy: -105.112980 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -26.626 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -335.472758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.472758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.840335 (E_RNA) where: Base-Base interactions energy: -223.875 where: short stacking energy: -95.358 Base-Backbone interact. energy: -0.046 local terms energy: -111.919071 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -26.171 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: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -329.633169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.633169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.951261 (E_RNA) where: Base-Base interactions energy: -224.957 where: short stacking energy: -97.267 Base-Backbone interact. energy: -0.016 local terms energy: -104.977946 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -12.872 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -390.621343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.621343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.692858 (E_RNA) where: Base-Base interactions energy: -262.824 where: short stacking energy: -114.842 Base-Backbone interact. energy: -0.009 local terms energy: -127.860180 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -35.179 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -386.714481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.714481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.021056 (E_RNA) where: Base-Base interactions energy: -269.174 where: short stacking energy: -119.325 Base-Backbone interact. energy: -0.374 local terms energy: -117.472708 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -36.232 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: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -377.419674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.419674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.492076 (E_RNA) where: Base-Base interactions energy: -264.914 where: short stacking energy: -118.779 Base-Backbone interact. energy: -0.001 local terms energy: -112.577048 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -32.681 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -374.670467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.670467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.787230 (E_RNA) where: Base-Base interactions energy: -256.689 where: short stacking energy: -125.154 Base-Backbone interact. energy: -0.005 local terms energy: -118.093344 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -368.999905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.999905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.092651 (E_RNA) where: Base-Base interactions energy: -253.570 where: short stacking energy: -112.404 Base-Backbone interact. energy: -0.247 local terms energy: -115.275793 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -31.155 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -351.043885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.043885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.375397 (E_RNA) where: Base-Base interactions energy: -247.607 where: short stacking energy: -112.428 Base-Backbone interact. energy: -0.066 local terms energy: -103.703163 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -31.447 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -357.775852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.775852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.973054 (E_RNA) where: Base-Base interactions energy: -236.734 where: short stacking energy: -105.264 Base-Backbone interact. energy: -0.050 local terms energy: -121.189730 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -37.849 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: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -336.661133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.661133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.191376 (E_RNA) where: Base-Base interactions energy: -226.969 where: short stacking energy: -97.540 Base-Backbone interact. energy: -0.022 local terms energy: -110.200423 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -325.738038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.738038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.923311 (E_RNA) where: Base-Base interactions energy: -230.572 where: short stacking energy: -100.866 Base-Backbone interact. energy: 0.071 local terms energy: -95.422490 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -4.424 tors. eta vs tors. theta energy: -30.650 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: 298 Temperature: 1.350000 Total energy: -333.274625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.274625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.117352 (E_RNA) where: Base-Base interactions energy: -225.928 where: short stacking energy: -99.422 Base-Backbone interact. energy: 0.188 local terms energy: -108.377274 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -30.783 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -385.987274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.987274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.156190 (E_RNA) where: Base-Base interactions energy: -270.306 where: short stacking energy: -119.281 Base-Backbone interact. energy: 3.359 local terms energy: -119.208984 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -34.299 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: 299 Temperature: 0.950000 Total energy: -384.224035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.224035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.617676 (E_RNA) where: Base-Base interactions energy: -258.416 where: short stacking energy: -117.222 Base-Backbone interact. energy: 0.100 local terms energy: -126.301998 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -366.037977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.037977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.209237 (E_RNA) where: Base-Base interactions energy: -243.871 where: short stacking energy: -104.875 Base-Backbone interact. energy: -0.674 local terms energy: -121.664816 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -34.857 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -367.714170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.714170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.954775 (E_RNA) where: Base-Base interactions energy: -261.439 where: short stacking energy: -97.269 Base-Backbone interact. energy: -0.052 local terms energy: -106.463208 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -10.557 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -34.863 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: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -358.406031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.406031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.786708 (E_RNA) where: Base-Base interactions energy: -239.911 where: short stacking energy: -111.801 Base-Backbone interact. energy: 0.045 local terms energy: -118.920806 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -35.924 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: 299 Temperature: 1.150000 Total energy: -358.326959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.326959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.963674 (E_RNA) where: Base-Base interactions energy: -244.304 where: short stacking energy: -114.804 Base-Backbone interact. energy: -0.019 local terms energy: -114.640309 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -349.562586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.562586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.720721 (E_RNA) where: Base-Base interactions energy: -239.547 where: short stacking energy: -94.751 Base-Backbone interact. energy: -0.102 local terms energy: -110.072029 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -32.918 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -337.151438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.151438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.386595 (E_RNA) where: Base-Base interactions energy: -226.595 where: short stacking energy: -100.675 Base-Backbone interact. energy: -0.613 local terms energy: -110.178755 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -343.006762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.006762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.402999 (E_RNA) where: Base-Base interactions energy: -229.007 where: short stacking energy: -101.700 Base-Backbone interact. energy: 0.731 local terms energy: -115.126475 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -34.730 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: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -323.496335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.496335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.879010 (E_RNA) where: Base-Base interactions energy: -229.582 where: short stacking energy: -99.443 Base-Backbone interact. energy: -0.125 local terms energy: -94.172115 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -27.730 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: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -388.476743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.476743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.610880 (E_RNA) where: Base-Base interactions energy: -267.444 where: short stacking energy: -120.694 Base-Backbone interact. energy: -0.729 local terms energy: -120.437927 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -35.692 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: 300 Temperature: 0.950000 Total energy: -375.294520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.294520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.572658 (E_RNA) where: Base-Base interactions energy: -256.953 where: short stacking energy: -111.752 Base-Backbone interact. energy: -0.148 local terms energy: -118.471030 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -32.390 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -382.228587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.228587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.449456 (E_RNA) where: Base-Base interactions energy: -265.039 where: short stacking energy: -116.200 Base-Backbone interact. energy: -0.905 local terms energy: -116.505320 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -30.833 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: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -368.385877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.385877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.676446 (E_RNA) where: Base-Base interactions energy: -249.732 where: short stacking energy: -111.128 Base-Backbone interact. energy: -0.003 local terms energy: -118.940745 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -32.842 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -378.557739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.557739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.795772 (E_RNA) where: Base-Base interactions energy: -249.231 where: short stacking energy: -111.166 Base-Backbone interact. energy: -0.940 local terms energy: -128.624896 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -38.298 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: 300 Temperature: 1.150000 Total energy: -345.834118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.834118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.986825 (E_RNA) where: Base-Base interactions energy: -243.821 where: short stacking energy: -103.104 Base-Backbone interact. energy: -0.292 local terms energy: -101.873669 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -32.158 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: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -352.258557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.258557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.834791 (E_RNA) where: Base-Base interactions energy: -241.993 where: short stacking energy: -102.466 Base-Backbone interact. energy: 0.211 local terms energy: -111.052407 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -34.889 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: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -340.272621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.272621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.418171 (E_RNA) where: Base-Base interactions energy: -226.323 where: short stacking energy: -97.650 Base-Backbone interact. energy: -0.601 local terms energy: -113.494410 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -28.390 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: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -339.216111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.216111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.414597 (E_RNA) where: Base-Base interactions energy: -225.229 where: short stacking energy: -97.933 Base-Backbone interact. energy: -0.307 local terms energy: -113.878712 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -28.485 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -288.691517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.691517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.465939 (E_RNA) where: Base-Base interactions energy: -189.639 where: short stacking energy: -81.320 Base-Backbone interact. energy: -1.276 local terms energy: -102.551273 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -26.906 Dist. restrs. and SS energy: 4.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -403.937040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.937040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.017905 (E_RNA) where: Base-Base interactions energy: -271.923 where: short stacking energy: -125.793 Base-Backbone interact. energy: -0.635 local terms energy: -131.459636 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -39.260 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: 301 Temperature: 0.950000 Total energy: -386.623422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.623422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.672839 (E_RNA) where: Base-Base interactions energy: -261.645 where: short stacking energy: -120.710 Base-Backbone interact. energy: -0.019 local terms energy: -125.009648 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -37.300 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: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -390.356973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.356973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.444734 (E_RNA) where: Base-Base interactions energy: -267.699 where: short stacking energy: -116.519 Base-Backbone interact. energy: 1.367 local terms energy: -124.112424 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -34.849 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: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -372.304565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.304565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.436236 (E_RNA) where: Base-Base interactions energy: -250.613 where: short stacking energy: -114.708 Base-Backbone interact. energy: -0.197 local terms energy: -121.626606 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -32.333 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -361.403630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.403630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.090056 (E_RNA) where: Base-Base interactions energy: -247.785 where: short stacking energy: -102.525 Base-Backbone interact. energy: -0.504 local terms energy: -113.801767 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -31.433 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -361.372203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.372203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.833710 (E_RNA) where: Base-Base interactions energy: -251.519 where: short stacking energy: -110.601 Base-Backbone interact. energy: -0.013 local terms energy: -110.302407 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -34.214 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: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -352.654878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.654878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.787687 (E_RNA) where: Base-Base interactions energy: -247.174 where: short stacking energy: -103.434 Base-Backbone interact. energy: -0.147 local terms energy: -105.466735 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -15.119 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -33.421 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -334.724924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.724924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.976907 (E_RNA) where: Base-Base interactions energy: -232.256 where: short stacking energy: -91.311 Base-Backbone interact. energy: -0.395 local terms energy: -102.325907 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -32.165 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: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -336.312220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.312220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.524981 (E_RNA) where: Base-Base interactions energy: -236.233 where: short stacking energy: -99.853 Base-Backbone interact. energy: 0.587 local terms energy: -100.879415 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -32.651 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -286.195288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.195288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.526663 (E_RNA) where: Base-Base interactions energy: -194.059 where: short stacking energy: -83.127 Base-Backbone interact. energy: -0.138 local terms energy: -93.329328 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -18.464 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -392.189764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.189764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.350568 (E_RNA) where: Base-Base interactions energy: -272.432 where: short stacking energy: -124.274 Base-Backbone interact. energy: -0.078 local terms energy: -119.840520 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -36.207 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: 302 Temperature: 0.950000 Total energy: -392.424495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.424495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.541531 (E_RNA) where: Base-Base interactions energy: -266.149 where: short stacking energy: -122.893 Base-Backbone interact. energy: -0.001 local terms energy: -126.391119 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -35.516 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -378.937218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.937218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.036999 (E_RNA) where: Base-Base interactions energy: -260.241 where: short stacking energy: -123.570 Base-Backbone interact. energy: -0.010 local terms energy: -118.786154 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -36.331 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: 302 Temperature: 1.050000 Total energy: -374.959541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.959541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.290380 (E_RNA) where: Base-Base interactions energy: -255.773 where: short stacking energy: -118.993 Base-Backbone interact. energy: 0.543 local terms energy: -120.060714 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -36.761 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: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -365.664738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.664738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.712053 (E_RNA) where: Base-Base interactions energy: -251.823 where: short stacking energy: -111.501 Base-Backbone interact. energy: -0.004 local terms energy: -113.885707 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -32.254 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -355.142836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.142836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.503330 (E_RNA) where: Base-Base interactions energy: -243.018 where: short stacking energy: -107.782 Base-Backbone interact. energy: 0.763 local terms energy: -113.247560 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -13.252 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -33.910 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -352.272668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.272668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.729092 (E_RNA) where: Base-Base interactions energy: -244.627 where: short stacking energy: -105.171 Base-Backbone interact. energy: -0.206 local terms energy: -107.895901 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -31.252 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -333.750701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.750701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.906663 (E_RNA) where: Base-Base interactions energy: -223.574 where: short stacking energy: -99.129 Base-Backbone interact. energy: -0.410 local terms energy: -109.922390 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -31.189 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: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -318.557572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.557572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.756010 (E_RNA) where: Base-Base interactions energy: -217.143 where: short stacking energy: -91.630 Base-Backbone interact. energy: -0.653 local terms energy: -100.959312 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -26.782 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -297.540786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.540786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.022441 (E_RNA) where: Base-Base interactions energy: -203.431 where: short stacking energy: -90.908 Base-Backbone interact. energy: -0.191 local terms energy: -96.401039 where: bonds (distance) C4'-P energy: -10.601 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -26.134 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -400.633740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.633740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.970772 (E_RNA) where: Base-Base interactions energy: -280.350 where: short stacking energy: -125.913 Base-Backbone interact. energy: -0.003 local terms energy: -120.617564 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -396.238609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.238609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.273977 (E_RNA) where: Base-Base interactions energy: -266.963 where: short stacking energy: -122.336 Base-Backbone interact. energy: -0.478 local terms energy: -128.833185 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -34.245 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: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -388.330938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.330938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.408861 (E_RNA) where: Base-Base interactions energy: -271.671 where: short stacking energy: -116.317 Base-Backbone interact. energy: -0.156 local terms energy: -116.581703 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -32.057 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -364.527914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.527914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.858693 (E_RNA) where: Base-Base interactions energy: -250.162 where: short stacking energy: -120.103 Base-Backbone interact. energy: -0.753 local terms energy: -113.943789 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -32.907 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: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -360.312547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.312547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.627931 (E_RNA) where: Base-Base interactions energy: -246.454 where: short stacking energy: -112.795 Base-Backbone interact. energy: -0.008 local terms energy: -114.166191 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -33.095 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: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -365.166573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.166573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.284879 (E_RNA) where: Base-Base interactions energy: -258.793 where: short stacking energy: -115.232 Base-Backbone interact. energy: -0.006 local terms energy: -106.485653 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -8.155 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -34.739 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: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -358.360999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.360999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.762805 (E_RNA) where: Base-Base interactions energy: -242.759 where: short stacking energy: -108.256 Base-Backbone interact. energy: -0.597 local terms energy: -115.406059 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -34.779 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -338.515259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.515259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.725237 (E_RNA) where: Base-Base interactions energy: -241.216 where: short stacking energy: -110.240 Base-Backbone interact. energy: -0.340 local terms energy: -97.169015 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -30.303 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: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -338.428991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.428991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.724138 (E_RNA) where: Base-Base interactions energy: -247.259 where: short stacking energy: -104.365 Base-Backbone interact. energy: -1.451 local terms energy: -90.013754 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -32.042 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: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -303.188539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.188539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.817609 (E_RNA) where: Base-Base interactions energy: -212.473 where: short stacking energy: -86.256 Base-Backbone interact. energy: -0.659 local terms energy: -90.685218 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -27.656 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -392.025147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.025147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.353763 (E_RNA) where: Base-Base interactions energy: -264.266 where: short stacking energy: -122.774 Base-Backbone interact. energy: -0.002 local terms energy: -128.086443 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -386.264161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.264161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.375589 (E_RNA) where: Base-Base interactions energy: -264.851 where: short stacking energy: -118.582 Base-Backbone interact. energy: -0.867 local terms energy: -120.657182 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -36.225 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: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -377.146224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.146224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.219518 (E_RNA) where: Base-Base interactions energy: -251.700 where: short stacking energy: -109.385 Base-Backbone interact. energy: -0.098 local terms energy: -125.421691 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -362.310852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.310852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.544902 (E_RNA) where: Base-Base interactions energy: -251.428 where: short stacking energy: -113.614 Base-Backbone interact. energy: -0.456 local terms energy: -110.661239 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -37.045 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: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -361.619070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.619070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.461239 (E_RNA) where: Base-Base interactions energy: -246.356 where: short stacking energy: -106.326 Base-Backbone interact. energy: -0.044 local terms energy: -116.061478 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -33.356 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -355.604597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.604597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.833140 (E_RNA) where: Base-Base interactions energy: -236.020 where: short stacking energy: -105.444 Base-Backbone interact. energy: -0.345 local terms energy: -119.467963 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -33.404 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -343.579571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.579571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.300993 (E_RNA) where: Base-Base interactions energy: -231.191 where: short stacking energy: -105.652 Base-Backbone interact. energy: -0.028 local terms energy: -113.082224 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -346.147591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.147591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.450883 (E_RNA) where: Base-Base interactions energy: -231.768 where: short stacking energy: -103.961 Base-Backbone interact. energy: -0.092 local terms energy: -114.590923 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -34.980 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: 304 Temperature: 1.300000 Total energy: -321.870437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.870437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.950715 (E_RNA) where: Base-Base interactions energy: -225.680 where: short stacking energy: -92.406 Base-Backbone interact. energy: -0.544 local terms energy: -95.726881 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -28.218 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: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -315.383912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.383912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.846506 (E_RNA) where: Base-Base interactions energy: -221.921 where: short stacking energy: -93.145 Base-Backbone interact. energy: -0.522 local terms energy: -93.403853 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -4.477 tors. eta vs tors. theta energy: -28.151 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: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -395.359766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.359766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.481217 (E_RNA) where: Base-Base interactions energy: -276.518 where: short stacking energy: -118.274 Base-Backbone interact. energy: -0.698 local terms energy: -118.265709 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -35.026 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: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -387.665089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.665089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.777908 (E_RNA) where: Base-Base interactions energy: -258.147 where: short stacking energy: -118.379 Base-Backbone interact. energy: -0.193 local terms energy: -129.438068 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -37.096 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: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -381.318477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.318477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.572267 (E_RNA) where: Base-Base interactions energy: -261.256 where: short stacking energy: -108.778 Base-Backbone interact. energy: -0.109 local terms energy: -120.207247 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -368.546763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.546763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.671169 (E_RNA) where: Base-Base interactions energy: -254.948 where: short stacking energy: -114.272 Base-Backbone interact. energy: -0.019 local terms energy: -113.703908 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -33.282 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: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -357.513814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.513814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.742530 (E_RNA) where: Base-Base interactions energy: -247.056 where: short stacking energy: -113.997 Base-Backbone interact. energy: -0.271 local terms energy: -110.415512 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -13.055 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -36.450 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: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -357.534506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.534506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.732503 (E_RNA) where: Base-Base interactions energy: -246.267 where: short stacking energy: -114.655 Base-Backbone interact. energy: -0.017 local terms energy: -111.448520 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -31.059 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: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -346.474296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.474296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.898242 (E_RNA) where: Base-Base interactions energy: -247.110 where: short stacking energy: -117.356 Base-Backbone interact. energy: -0.228 local terms energy: -99.560352 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -30.701 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: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -319.289820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.289820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.639105 (E_RNA) where: Base-Base interactions energy: -224.972 where: short stacking energy: -88.630 Base-Backbone interact. energy: -0.222 local terms energy: -94.445589 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -27.308 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -336.445451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.445451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.371781 (E_RNA) where: Base-Base interactions energy: -223.638 where: short stacking energy: -100.642 Base-Backbone interact. energy: -0.001 local terms energy: -113.732840 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -34.878 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -336.589600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.589600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.862979 (E_RNA) where: Base-Base interactions energy: -235.792 where: short stacking energy: -100.580 Base-Backbone interact. energy: -0.142 local terms energy: -100.928738 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -28.589 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: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -397.777356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.777356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.991680 (E_RNA) where: Base-Base interactions energy: -265.844 where: short stacking energy: -117.427 Base-Backbone interact. energy: -0.018 local terms energy: -132.129285 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -41.010 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: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -388.850685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.850685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.047748 (E_RNA) where: Base-Base interactions energy: -263.068 where: short stacking energy: -124.874 Base-Backbone interact. energy: -0.735 local terms energy: -125.244788 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -368.733640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.733640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.808329 (E_RNA) where: Base-Base interactions energy: -252.623 where: short stacking energy: -114.084 Base-Backbone interact. energy: -0.828 local terms energy: -115.357265 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -32.458 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -364.516543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.516543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.757950 (E_RNA) where: Base-Base interactions energy: -245.041 where: short stacking energy: -109.530 Base-Backbone interact. energy: -0.273 local terms energy: -119.444249 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -32.516 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -372.311288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.311288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.377063 (E_RNA) where: Base-Base interactions energy: -255.416 where: short stacking energy: -112.306 Base-Backbone interact. energy: -0.417 local terms energy: -116.544012 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -34.295 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: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -353.890090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.890090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.102322 (E_RNA) where: Base-Base interactions energy: -242.634 where: short stacking energy: -106.953 Base-Backbone interact. energy: 0.445 local terms energy: -111.912853 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -29.661 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -338.606899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.606899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.728630 (E_RNA) where: Base-Base interactions energy: -230.387 where: short stacking energy: -96.586 Base-Backbone interact. energy: -0.303 local terms energy: -108.038435 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -32.460 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: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -321.499794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.499794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.738171 (E_RNA) where: Base-Base interactions energy: -213.913 where: short stacking energy: -88.955 Base-Backbone interact. energy: -0.190 local terms energy: -107.634964 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -24.568 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: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -329.619076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.619076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.898163 (E_RNA) where: Base-Base interactions energy: -227.686 where: short stacking energy: -102.555 Base-Backbone interact. energy: -0.737 local terms energy: -101.475022 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -30.873 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: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -318.223728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.223728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.550439 (E_RNA) where: Base-Base interactions energy: -227.183 where: short stacking energy: -99.021 Base-Backbone interact. energy: -1.275 local terms energy: -90.092083 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -6.553 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -29.556 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: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -402.606934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.606934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.940836 (E_RNA) where: Base-Base interactions energy: -267.952 where: short stacking energy: -125.052 Base-Backbone interact. energy: -0.644 local terms energy: -134.344837 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -393.547677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.547677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.627064 (E_RNA) where: Base-Base interactions energy: -271.120 where: short stacking energy: -121.510 Base-Backbone interact. energy: -0.403 local terms energy: -122.104809 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -388.445009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.445009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.647117 (E_RNA) where: Base-Base interactions energy: -267.247 where: short stacking energy: -117.082 Base-Backbone interact. energy: -0.002 local terms energy: -121.397712 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -35.062 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: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -367.945520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.945520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.031188 (E_RNA) where: Base-Base interactions energy: -252.201 where: short stacking energy: -110.492 Base-Backbone interact. energy: -0.274 local terms energy: -115.556534 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -33.508 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -371.689399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.689399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.831993 (E_RNA) where: Base-Base interactions energy: -248.037 where: short stacking energy: -108.322 Base-Backbone interact. energy: -0.058 local terms energy: -123.736793 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -36.341 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -367.109237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.109237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.502275 (E_RNA) where: Base-Base interactions energy: -257.646 where: short stacking energy: -115.453 Base-Backbone interact. energy: -0.185 local terms energy: -109.671427 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -31.612 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -336.886160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.886160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.190508 (E_RNA) where: Base-Base interactions energy: -235.210 where: short stacking energy: -105.327 Base-Backbone interact. energy: -0.013 local terms energy: -101.967389 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -331.340881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.340881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.724950 (E_RNA) where: Base-Base interactions energy: -226.482 where: short stacking energy: -95.345 Base-Backbone interact. energy: 0.215 local terms energy: -105.457428 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -28.022 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -346.761407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.761407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.027900 (E_RNA) where: Base-Base interactions energy: -237.131 where: short stacking energy: -108.082 Base-Backbone interact. energy: -0.433 local terms energy: -109.464324 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -33.626 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: 307 Temperature: 1.350000 Total energy: -311.840755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.840755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.676751 (E_RNA) where: Base-Base interactions energy: -213.758 where: short stacking energy: -92.438 Base-Backbone interact. energy: -0.013 local terms energy: -98.905853 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -27.796 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: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -388.944532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.944532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.067488 (E_RNA) where: Base-Base interactions energy: -264.557 where: short stacking energy: -118.035 Base-Backbone interact. energy: 0.069 local terms energy: -124.579752 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -36.353 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: 308 Temperature: 0.950000 Total energy: -385.698102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.698102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.774230 (E_RNA) where: Base-Base interactions energy: -265.587 where: short stacking energy: -118.085 Base-Backbone interact. energy: -0.752 local terms energy: -119.434723 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -32.848 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: 308 Temperature: 1.000000 Total energy: -375.504863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.504863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.006529 (E_RNA) where: Base-Base interactions energy: -249.701 where: short stacking energy: -118.236 Base-Backbone interact. energy: -0.026 local terms energy: -126.278923 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -377.251630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.251630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.460375 (E_RNA) where: Base-Base interactions energy: -258.521 where: short stacking energy: -118.031 Base-Backbone interact. energy: -0.019 local terms energy: -118.920538 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -36.134 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: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -362.783698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.783698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.843833 (E_RNA) where: Base-Base interactions energy: -248.697 where: short stacking energy: -113.008 Base-Backbone interact. energy: -0.595 local terms energy: -113.551844 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -344.534641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.534641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.888473 (E_RNA) where: Base-Base interactions energy: -225.092 where: short stacking energy: -92.583 Base-Backbone interact. energy: 0.660 local terms energy: -120.456656 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -343.369571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.369571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.786485 (E_RNA) where: Base-Base interactions energy: -231.827 where: short stacking energy: -99.648 Base-Backbone interact. energy: -0.344 local terms energy: -111.615660 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -29.847 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -340.273765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.273765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.345919 (E_RNA) where: Base-Base interactions energy: -230.124 where: short stacking energy: -90.526 Base-Backbone interact. energy: -0.012 local terms energy: -110.209794 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -31.953 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: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -336.575530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.575530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.002260 (E_RNA) where: Base-Base interactions energy: -228.368 where: short stacking energy: -98.773 Base-Backbone interact. energy: -0.032 local terms energy: -108.602715 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -34.174 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: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -334.566488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.566488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.977183 (E_RNA) where: Base-Base interactions energy: -226.100 where: short stacking energy: -98.355 Base-Backbone interact. energy: 0.127 local terms energy: -109.004234 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -34.050 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -393.802839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.802839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.925114 (E_RNA) where: Base-Base interactions energy: -264.766 where: short stacking energy: -116.211 Base-Backbone interact. energy: -0.063 local terms energy: -129.096112 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -37.800 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: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -389.637823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.637823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.876018 (E_RNA) where: Base-Base interactions energy: -263.921 where: short stacking energy: -114.965 Base-Backbone interact. energy: -0.089 local terms energy: -125.866551 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -37.261 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: 309 Temperature: 1.000000 Total energy: -371.647433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.647433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.708136 (E_RNA) where: Base-Base interactions energy: -252.655 where: short stacking energy: -112.385 Base-Backbone interact. energy: -0.118 local terms energy: -118.934481 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -32.350 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: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -358.315632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.315632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.645487 (E_RNA) where: Base-Base interactions energy: -243.609 where: short stacking energy: -99.079 Base-Backbone interact. energy: -0.358 local terms energy: -114.677670 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -32.741 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: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -360.372782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.372782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.836640 (E_RNA) where: Base-Base interactions energy: -244.643 where: short stacking energy: -112.918 Base-Backbone interact. energy: -0.001 local terms energy: -116.192319 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -356.900390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.900390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.716139 (E_RNA) where: Base-Base interactions energy: -244.844 where: short stacking energy: -105.353 Base-Backbone interact. energy: 0.941 local terms energy: -113.812879 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 0.816 (S_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: 309 Temperature: 1.200000 Total energy: -359.682855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.682855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.824431 (E_RNA) where: Base-Base interactions energy: -247.379 where: short stacking energy: -111.408 Base-Backbone interact. energy: -0.300 local terms energy: -112.144816 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -31.685 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -340.572724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.572724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.627378 (E_RNA) where: Base-Base interactions energy: -225.130 where: short stacking energy: -104.844 Base-Backbone interact. energy: -0.126 local terms energy: -115.370727 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -29.956 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: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -345.659805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.659805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.893645 (E_RNA) where: Base-Base interactions energy: -245.109 where: short stacking energy: -113.742 Base-Backbone interact. energy: -0.163 local terms energy: -100.622319 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -8.334 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -34.054 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -334.517371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.517371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.822090 (E_RNA) where: Base-Base interactions energy: -231.110 where: short stacking energy: -104.410 Base-Backbone interact. energy: -0.132 local terms energy: -103.580230 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -34.932 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: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -391.736129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.736129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.052029 (E_RNA) where: Base-Base interactions energy: -259.623 where: short stacking energy: -114.793 Base-Backbone interact. energy: -0.149 local terms energy: -132.280564 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -36.703 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: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -395.632467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.632467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.034944 (E_RNA) where: Base-Base interactions energy: -272.010 where: short stacking energy: -126.293 Base-Backbone interact. energy: -0.909 local terms energy: -123.116099 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -372.921548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.921548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.921548 (E_RNA) where: Base-Base interactions energy: -251.560 where: short stacking energy: -112.858 Base-Backbone interact. energy: -0.370 local terms energy: -120.991450 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -31.306 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: 310 Temperature: 1.050000 Total energy: -365.574811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.574811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.683989 (E_RNA) where: Base-Base interactions energy: -246.300 where: short stacking energy: -108.488 Base-Backbone interact. energy: 0.200 local terms energy: -119.583721 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -36.164 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: 310 Temperature: 1.100000 Total energy: -366.677832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.677832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.807869 (E_RNA) where: Base-Base interactions energy: -249.339 where: short stacking energy: -110.525 Base-Backbone interact. energy: -0.033 local terms energy: -117.435489 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -32.991 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -352.051076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.051076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.252281 (E_RNA) where: Base-Base interactions energy: -244.812 where: short stacking energy: -101.096 Base-Backbone interact. energy: -0.015 local terms energy: -107.424422 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -32.159 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -347.457551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.457551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.808605 (E_RNA) where: Base-Base interactions energy: -237.731 where: short stacking energy: -105.197 Base-Backbone interact. energy: -0.106 local terms energy: -109.972185 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -29.370 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: 310 Temperature: 1.250000 Total energy: -349.685187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.685187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.926676 (E_RNA) where: Base-Base interactions energy: -231.280 where: short stacking energy: -102.639 Base-Backbone interact. energy: -0.045 local terms energy: -118.601738 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -33.167 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: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -318.228582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.228582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.464675 (E_RNA) where: Base-Base interactions energy: -217.111 where: short stacking energy: -94.840 Base-Backbone interact. energy: -0.503 local terms energy: -100.850433 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -5.038 tors. eta vs tors. theta energy: -27.315 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -317.177638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.177638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.352937 (E_RNA) where: Base-Base interactions energy: -228.198 where: short stacking energy: -98.854 Base-Backbone interact. energy: -0.919 local terms energy: -88.236102 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -11.046 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -29.658 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -386.936425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.936425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.044886 (E_RNA) where: Base-Base interactions energy: -257.067 where: short stacking energy: -114.731 Base-Backbone interact. energy: -0.046 local terms energy: -129.932195 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -36.646 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: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -388.094064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.094064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.243368 (E_RNA) where: Base-Base interactions energy: -273.420 where: short stacking energy: -118.622 Base-Backbone interact. energy: -0.004 local terms energy: -114.819395 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -33.380 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: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -381.992196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.992196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.331109 (E_RNA) where: Base-Base interactions energy: -254.348 where: short stacking energy: -110.099 Base-Backbone interact. energy: -0.643 local terms energy: -127.339934 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -36.263 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: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -365.159564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.159564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.192780 (E_RNA) where: Base-Base interactions energy: -250.054 where: short stacking energy: -110.867 Base-Backbone interact. energy: -0.044 local terms energy: -115.095368 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -36.885 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -359.173932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.173932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.544709 (E_RNA) where: Base-Base interactions energy: -242.910 where: short stacking energy: -108.201 Base-Backbone interact. energy: -0.004 local terms energy: -116.630179 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -34.675 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -349.353158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.353158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.665995 (E_RNA) where: Base-Base interactions energy: -242.489 where: short stacking energy: -110.646 Base-Backbone interact. energy: -0.841 local terms energy: -106.335676 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -34.449 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: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -352.701264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.701264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.366520 (E_RNA) where: Base-Base interactions energy: -248.633 where: short stacking energy: -106.227 Base-Backbone interact. energy: -0.110 local terms energy: -104.623375 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -31.961 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: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -341.854818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.854818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.152811 (E_RNA) where: Base-Base interactions energy: -222.803 where: short stacking energy: -104.649 Base-Backbone interact. energy: -0.022 local terms energy: -119.327971 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -32.016 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: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -337.227058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.227058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.478788 (E_RNA) where: Base-Base interactions energy: -226.521 where: short stacking energy: -93.995 Base-Backbone interact. energy: -0.004 local terms energy: -110.953774 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -32.374 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -315.830519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.830519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.537068 (E_RNA) where: Base-Base interactions energy: -212.416 where: short stacking energy: -90.802 Base-Backbone interact. energy: -0.060 local terms energy: -104.061341 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -27.699 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -392.551809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.551809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.831220 (E_RNA) where: Base-Base interactions energy: -270.192 where: short stacking energy: -119.365 Base-Backbone interact. energy: -0.142 local terms energy: -122.496631 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -394.549356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.549356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.674316 (E_RNA) where: Base-Base interactions energy: -265.488 where: short stacking energy: -120.886 Base-Backbone interact. energy: -0.339 local terms energy: -128.847479 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -38.168 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: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -379.702135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.702135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.865181 (E_RNA) where: Base-Base interactions energy: -265.687 where: short stacking energy: -104.970 Base-Backbone interact. energy: -0.004 local terms energy: -114.174404 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -36.388 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: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -375.455084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.455084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.713872 (E_RNA) where: Base-Base interactions energy: -252.509 where: short stacking energy: -113.133 Base-Backbone interact. energy: -0.409 local terms energy: -122.795715 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -35.923 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: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -357.685447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.685447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.354684 (E_RNA) where: Base-Base interactions energy: -243.371 where: short stacking energy: -99.885 Base-Backbone interact. energy: -0.075 local terms energy: -114.908595 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -27.619 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: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -355.636991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.636991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.094610 (E_RNA) where: Base-Base interactions energy: -245.348 where: short stacking energy: -107.641 Base-Backbone interact. energy: -0.308 local terms energy: -110.439334 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -31.193 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -339.486743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.486743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.742197 (E_RNA) where: Base-Base interactions energy: -240.800 where: short stacking energy: -106.754 Base-Backbone interact. energy: -0.036 local terms energy: -98.906572 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -31.751 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: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -338.008169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.008169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.268331 (E_RNA) where: Base-Base interactions energy: -237.168 where: short stacking energy: -108.025 Base-Backbone interact. energy: -0.133 local terms energy: -100.967586 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -34.380 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -338.548770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.548770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.681034 (E_RNA) where: Base-Base interactions energy: -227.507 where: short stacking energy: -100.817 Base-Backbone interact. energy: -0.014 local terms energy: -111.160688 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -30.736 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: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -316.733903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.733903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.003720 (E_RNA) where: Base-Base interactions energy: -223.146 where: short stacking energy: -88.243 Base-Backbone interact. energy: 0.510 local terms energy: -94.367448 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -30.175 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -401.096336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.096336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.183786 (E_RNA) where: Base-Base interactions energy: -274.340 where: short stacking energy: -117.723 Base-Backbone interact. energy: -0.092 local terms energy: -126.752736 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -34.480 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: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -377.991933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.991933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.042790 (E_RNA) where: Base-Base interactions energy: -254.580 where: short stacking energy: -116.577 Base-Backbone interact. energy: -0.282 local terms energy: -123.180298 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -31.496 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: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -374.793212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.793212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.189075 (E_RNA) where: Base-Base interactions energy: -254.417 where: short stacking energy: -116.033 Base-Backbone interact. energy: -0.226 local terms energy: -120.546170 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -34.904 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: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -374.446213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.446213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.594468 (E_RNA) where: Base-Base interactions energy: -257.451 where: short stacking energy: -113.281 Base-Backbone interact. energy: -0.001 local terms energy: -117.142229 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -38.033 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: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -359.116709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.116709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.419204 (E_RNA) where: Base-Base interactions energy: -247.106 where: short stacking energy: -108.532 Base-Backbone interact. energy: -0.028 local terms energy: -112.285034 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -30.008 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -353.003417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.003417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.263929 (E_RNA) where: Base-Base interactions energy: -243.739 where: short stacking energy: -102.141 Base-Backbone interact. energy: -0.433 local terms energy: -109.092388 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -30.887 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -343.160941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.160941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.366411 (E_RNA) where: Base-Base interactions energy: -235.221 where: short stacking energy: -102.222 Base-Backbone interact. energy: -0.016 local terms energy: -108.129595 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -34.585 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: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -331.349343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.349343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.854519 (E_RNA) where: Base-Base interactions energy: -228.145 where: short stacking energy: -100.947 Base-Backbone interact. energy: -0.140 local terms energy: -103.569115 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -31.617 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -335.299092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.299092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.802157 (E_RNA) where: Base-Base interactions energy: -230.224 where: short stacking energy: -95.090 Base-Backbone interact. energy: -0.000 local terms energy: -105.577749 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -30.553 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: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -322.195382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.195382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.890078 (E_RNA) where: Base-Base interactions energy: -221.757 where: short stacking energy: -92.785 Base-Backbone interact. energy: -0.661 local terms energy: -101.471961 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -25.226 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -387.749402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.749402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.909687 (E_RNA) where: Base-Base interactions energy: -275.667 where: short stacking energy: -120.933 Base-Backbone interact. energy: -0.003 local terms energy: -112.239267 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -33.058 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: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -378.200552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.200552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.722314 (E_RNA) where: Base-Base interactions energy: -254.213 where: short stacking energy: -113.669 Base-Backbone interact. energy: -1.086 local terms energy: -123.422893 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -35.033 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: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -380.025437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.025437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.253529 (E_RNA) where: Base-Base interactions energy: -255.891 where: short stacking energy: -114.522 Base-Backbone interact. energy: -0.034 local terms energy: -124.328664 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -36.267 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: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -376.113630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.113630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.191126 (E_RNA) where: Base-Base interactions energy: -251.624 where: short stacking energy: -111.714 Base-Backbone interact. energy: -0.207 local terms energy: -124.360685 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -36.361 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: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -365.119206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.119206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.229001 (E_RNA) where: Base-Base interactions energy: -257.281 where: short stacking energy: -113.854 Base-Backbone interact. energy: -0.021 local terms energy: -107.927117 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -34.230 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: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -369.477958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.477958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.671112 (E_RNA) where: Base-Base interactions energy: -249.755 where: short stacking energy: -117.888 Base-Backbone interact. energy: -0.064 local terms energy: -119.852855 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -33.381 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -355.623988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.623988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.932204 (E_RNA) where: Base-Base interactions energy: -248.639 where: short stacking energy: -109.561 Base-Backbone interact. energy: -0.014 local terms energy: -107.278969 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -33.907 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -346.813918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.813918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.926555 (E_RNA) where: Base-Base interactions energy: -237.997 where: short stacking energy: -104.460 Base-Backbone interact. energy: -0.262 local terms energy: -108.667200 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -27.984 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: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -332.934876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.934876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.525928 (E_RNA) where: Base-Base interactions energy: -225.708 where: short stacking energy: -100.630 Base-Backbone interact. energy: -0.159 local terms energy: -107.658790 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -27.938 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -335.400409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.400409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.978390 (E_RNA) where: Base-Base interactions energy: -235.711 where: short stacking energy: -105.854 Base-Backbone interact. energy: -0.041 local terms energy: -100.225839 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -31.040 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -392.693157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.693157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.758472 (E_RNA) where: Base-Base interactions energy: -275.287 where: short stacking energy: -123.468 Base-Backbone interact. energy: -1.325 local terms energy: -116.146702 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -37.787 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: 315 Temperature: 0.950000 Total energy: -388.383250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.383250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.562286 (E_RNA) where: Base-Base interactions energy: -261.212 where: short stacking energy: -116.990 Base-Backbone interact. energy: -2.301 local terms energy: -125.049297 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -35.732 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: 315 Temperature: 1.000000 Total energy: -380.909183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.909183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.126972 (E_RNA) where: Base-Base interactions energy: -266.890 where: short stacking energy: -117.095 Base-Backbone interact. energy: -0.107 local terms energy: -114.129701 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -33.574 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -378.691281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.691281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.133570 (E_RNA) where: Base-Base interactions energy: -256.623 where: short stacking energy: -108.257 Base-Backbone interact. energy: -0.059 local terms energy: -122.451464 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -33.280 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: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -372.242031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.242031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.929086 (E_RNA) where: Base-Base interactions energy: -250.345 where: short stacking energy: -112.963 Base-Backbone interact. energy: -0.488 local terms energy: -122.095965 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -35.768 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: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -357.074521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.074521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.180418 (E_RNA) where: Base-Base interactions energy: -243.954 where: short stacking energy: -113.587 Base-Backbone interact. energy: -0.001 local terms energy: -113.225379 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -35.440 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: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -341.428865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.428865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.171539 (E_RNA) where: Base-Base interactions energy: -239.207 where: short stacking energy: -106.552 Base-Backbone interact. energy: -0.675 local terms energy: -102.289299 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -34.744 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: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -336.569926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.569926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.071301 (E_RNA) where: Base-Base interactions energy: -223.551 where: short stacking energy: -99.369 Base-Backbone interact. energy: -0.297 local terms energy: -113.222691 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -324.608765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.608765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.737053 (E_RNA) where: Base-Base interactions energy: -226.614 where: short stacking energy: -101.492 Base-Backbone interact. energy: -0.341 local terms energy: -97.782215 where: bonds (distance) C4'-P energy: -11.206 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -28.398 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: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -330.847419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.847419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.363780 (E_RNA) where: Base-Base interactions energy: -221.959 where: short stacking energy: -93.480 Base-Backbone interact. energy: -0.325 local terms energy: -109.079161 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -32.590 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: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -388.864620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.864620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.009905 (E_RNA) where: Base-Base interactions energy: -266.265 where: short stacking energy: -121.529 Base-Backbone interact. energy: -0.009 local terms energy: -122.736234 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -386.372438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.372438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.470359 (E_RNA) where: Base-Base interactions energy: -261.788 where: short stacking energy: -122.652 Base-Backbone interact. energy: -0.025 local terms energy: -124.657135 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -35.087 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: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -390.535631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.535631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.691584 (E_RNA) where: Base-Base interactions energy: -267.598 where: short stacking energy: -113.791 Base-Backbone interact. energy: -0.462 local terms energy: -122.631191 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -368.574502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.574502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.070441 (E_RNA) where: Base-Base interactions energy: -246.463 where: short stacking energy: -114.034 Base-Backbone interact. energy: -0.402 local terms energy: -122.204759 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -32.886 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: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -365.275047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.275047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.332635 (E_RNA) where: Base-Base interactions energy: -248.974 where: short stacking energy: -106.398 Base-Backbone interact. energy: -0.697 local terms energy: -115.661599 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -33.961 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: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -352.223507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.223507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.441487 (E_RNA) where: Base-Base interactions energy: -246.129 where: short stacking energy: -107.291 Base-Backbone interact. energy: -0.165 local terms energy: -106.147878 where: bonds (distance) C4'-P energy: -9.723 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -30.628 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: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -358.557986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.557986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.010461 (E_RNA) where: Base-Base interactions energy: -246.480 where: short stacking energy: -105.672 Base-Backbone interact. energy: -0.207 local terms energy: -112.323983 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -348.647341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.647341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.917943 (E_RNA) where: Base-Base interactions energy: -246.902 where: short stacking energy: -107.535 Base-Backbone interact. energy: -0.013 local terms energy: -102.003271 where: bonds (distance) C4'-P energy: -11.408 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -31.793 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: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -332.897929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.897929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.989420 (E_RNA) where: Base-Base interactions energy: -217.358 where: short stacking energy: -88.644 Base-Backbone interact. energy: -0.132 local terms energy: -115.499585 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -30.305 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -318.514249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.514249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.947265 (E_RNA) where: Base-Base interactions energy: -220.495 where: short stacking energy: -97.878 Base-Backbone interact. energy: -0.600 local terms energy: -97.852697 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -28.392 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: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -405.050951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.050951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.103224 (E_RNA) where: Base-Base interactions energy: -276.651 where: short stacking energy: -123.630 Base-Backbone interact. energy: -0.335 local terms energy: -128.117353 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -37.315 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: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -397.831779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.831779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.884359 (E_RNA) where: Base-Base interactions energy: -274.154 where: short stacking energy: -120.921 Base-Backbone interact. energy: -0.065 local terms energy: -123.665688 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -373.611523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.611523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.017972 (E_RNA) where: Base-Base interactions energy: -249.363 where: short stacking energy: -108.586 Base-Backbone interact. energy: -0.009 local terms energy: -124.646225 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -367.879636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.879636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.005399 (E_RNA) where: Base-Base interactions energy: -245.045 where: short stacking energy: -115.970 Base-Backbone interact. energy: -0.002 local terms energy: -122.958879 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -34.453 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: 317 Temperature: 1.100000 Total energy: -345.309089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.309089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.635369 (E_RNA) where: Base-Base interactions energy: -243.408 where: short stacking energy: -103.303 Base-Backbone interact. energy: -0.296 local terms energy: -101.930739 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -25.369 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -353.855264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.855264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.173048 (E_RNA) where: Base-Base interactions energy: -241.365 where: short stacking energy: -112.502 Base-Backbone interact. energy: -1.031 local terms energy: -111.776560 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -348.736692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.736692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.934455 (E_RNA) where: Base-Base interactions energy: -253.151 where: short stacking energy: -107.298 Base-Backbone interact. energy: -1.211 local terms energy: -94.572681 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -13.777 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -31.354 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -344.677720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.677720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.964389 (E_RNA) where: Base-Base interactions energy: -230.121 where: short stacking energy: -101.324 Base-Backbone interact. energy: 0.452 local terms energy: -115.295297 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -31.536 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: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -349.516574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.516574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.634637 (E_RNA) where: Base-Base interactions energy: -242.311 where: short stacking energy: -108.676 Base-Backbone interact. energy: -0.110 local terms energy: -107.213603 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: -29.506 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: 317 Temperature: 1.350000 Total energy: -318.926088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.926088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.061856 (E_RNA) where: Base-Base interactions energy: -225.668 where: short stacking energy: -94.299 Base-Backbone interact. energy: -0.086 local terms energy: -93.307246 where: bonds (distance) C4'-P energy: -11.445 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -27.350 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: 318 Temperature: 0.900000 Total energy: -401.693818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.693818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.757446 (E_RNA) where: Base-Base interactions energy: -266.682 where: short stacking energy: -123.925 Base-Backbone interact. energy: -0.402 local terms energy: -134.674209 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -37.028 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: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -384.501481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.501481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.836126 (E_RNA) where: Base-Base interactions energy: -261.350 where: short stacking energy: -121.849 Base-Backbone interact. energy: -0.046 local terms energy: -123.440641 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -381.153495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.153495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.215509 (E_RNA) where: Base-Base interactions energy: -265.003 where: short stacking energy: -121.571 Base-Backbone interact. energy: -0.682 local terms energy: -115.530673 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -36.960 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: 318 Temperature: 1.050000 Total energy: -376.704571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.704571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.834970 (E_RNA) where: Base-Base interactions energy: -257.123 where: short stacking energy: -108.913 Base-Backbone interact. energy: 0.080 local terms energy: -119.791766 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -34.675 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: 318 Temperature: 1.100000 Total energy: -367.719521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.719521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.819536 (E_RNA) where: Base-Base interactions energy: -248.282 where: short stacking energy: -115.169 Base-Backbone interact. energy: -0.041 local terms energy: -119.496554 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -36.289 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: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -364.703104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.703104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.032935 (E_RNA) where: Base-Base interactions energy: -245.492 where: short stacking energy: -108.605 Base-Backbone interact. energy: -0.100 local terms energy: -119.441360 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -33.086 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: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -357.951188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.951188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.103047 (E_RNA) where: Base-Base interactions energy: -244.512 where: short stacking energy: -107.597 Base-Backbone interact. energy: -0.001 local terms energy: -113.589835 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -36.820 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: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -353.828967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.828967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.828967 (E_RNA) where: Base-Base interactions energy: -256.586 where: short stacking energy: -112.740 Base-Backbone interact. energy: -0.059 local terms energy: -97.183863 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -35.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -340.918108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.918108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.097296 (E_RNA) where: Base-Base interactions energy: -238.800 where: short stacking energy: -107.302 Base-Backbone interact. energy: -0.510 local terms energy: -101.787302 where: bonds (distance) C4'-P energy: -11.573 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -34.333 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: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -327.648398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.648398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.796153 (E_RNA) where: Base-Base interactions energy: -217.910 where: short stacking energy: -92.582 Base-Backbone interact. energy: -0.083 local terms energy: -109.803058 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -24.645 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: 319 Temperature: 0.900000 Total energy: -391.166042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.166042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.317572 (E_RNA) where: Base-Base interactions energy: -265.092 where: short stacking energy: -122.588 Base-Backbone interact. energy: 1.362 local terms energy: -127.587525 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -395.454201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.454201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.583992 (E_RNA) where: Base-Base interactions energy: -257.760 where: short stacking energy: -121.698 Base-Backbone interact. energy: -0.043 local terms energy: -137.781006 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -376.200318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.200318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.352530 (E_RNA) where: Base-Base interactions energy: -251.764 where: short stacking energy: -110.753 Base-Backbone interact. energy: -0.006 local terms energy: -124.582119 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -32.999 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -372.239704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.239704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.259111 (E_RNA) where: Base-Base interactions energy: -256.746 where: short stacking energy: -114.315 Base-Backbone interact. energy: -0.005 local terms energy: -115.508378 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -38.280 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: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -366.758059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.758059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.826283 (E_RNA) where: Base-Base interactions energy: -246.927 where: short stacking energy: -107.166 Base-Backbone interact. energy: -0.000 local terms energy: -119.899212 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -34.666 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: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -347.797887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.797887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.918684 (E_RNA) where: Base-Base interactions energy: -242.323 where: short stacking energy: -102.060 Base-Backbone interact. energy: -0.048 local terms energy: -105.548225 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -338.180434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.180434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.317963 (E_RNA) where: Base-Base interactions energy: -235.276 where: short stacking energy: -100.648 Base-Backbone interact. energy: -0.110 local terms energy: -102.931762 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -30.387 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: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -350.531878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.531878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.782212 (E_RNA) where: Base-Base interactions energy: -231.508 where: short stacking energy: -97.714 Base-Backbone interact. energy: -0.116 local terms energy: -119.158730 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -28.271 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -335.029216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.029216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.213998 (E_RNA) where: Base-Base interactions energy: -228.219 where: short stacking energy: -96.218 Base-Backbone interact. energy: -0.002 local terms energy: -106.993144 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -28.524 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: 319 Temperature: 1.350000 Total energy: -314.889463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.889463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.123345 (E_RNA) where: Base-Base interactions energy: -210.066 where: short stacking energy: -98.436 Base-Backbone interact. energy: -0.964 local terms energy: -105.094176 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -25.322 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -393.166865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.166865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.444065 (E_RNA) where: Base-Base interactions energy: -264.984 where: short stacking energy: -114.322 Base-Backbone interact. energy: -0.015 local terms energy: -128.444480 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -34.802 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -382.780683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.780683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.897414 (E_RNA) where: Base-Base interactions energy: -260.014 where: short stacking energy: -114.992 Base-Backbone interact. energy: -0.254 local terms energy: -122.629697 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -370.663885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.663885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.866770 (E_RNA) where: Base-Base interactions energy: -253.604 where: short stacking energy: -109.204 Base-Backbone interact. energy: -0.595 local terms energy: -116.667795 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -33.558 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: 320 Temperature: 1.050000 Total energy: -369.424267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.424267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.584061 (E_RNA) where: Base-Base interactions energy: -248.701 where: short stacking energy: -113.337 Base-Backbone interact. energy: -0.289 local terms energy: -120.594050 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -35.434 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: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -359.156024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.156024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.316230 (E_RNA) where: Base-Base interactions energy: -238.114 where: short stacking energy: -112.384 Base-Backbone interact. energy: -0.512 local terms energy: -120.690623 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -31.971 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: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -365.936423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.936423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.009454 (E_RNA) where: Base-Base interactions energy: -255.206 where: short stacking energy: -108.046 Base-Backbone interact. energy: -0.058 local terms energy: -110.745329 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -30.461 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -354.461117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.461117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.913400 (E_RNA) where: Base-Base interactions energy: -240.928 where: short stacking energy: -107.955 Base-Backbone interact. energy: -0.025 local terms energy: -113.960217 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -330.819853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.819853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.066472 (E_RNA) where: Base-Base interactions energy: -224.476 where: short stacking energy: -95.689 Base-Backbone interact. energy: -0.195 local terms energy: -106.395116 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -32.829 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -321.838647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.838647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.053158 (E_RNA) where: Base-Base interactions energy: -216.793 where: short stacking energy: -91.957 Base-Backbone interact. energy: -0.623 local terms energy: -104.637643 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -28.414 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: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -325.018387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.018387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.065786 (E_RNA) where: Base-Base interactions energy: -220.890 where: short stacking energy: -89.948 Base-Backbone interact. energy: -0.141 local terms energy: -104.034612 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -30.847 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: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -398.332016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.332016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.384762 (E_RNA) where: Base-Base interactions energy: -266.378 where: short stacking energy: -118.644 Base-Backbone interact. energy: -0.617 local terms energy: -131.389510 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -389.929927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.929927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.011968 (E_RNA) where: Base-Base interactions energy: -255.508 where: short stacking energy: -119.025 Base-Backbone interact. energy: -0.977 local terms energy: -133.526870 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -379.987897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.987897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.302221 (E_RNA) where: Base-Base interactions energy: -253.080 where: short stacking energy: -116.004 Base-Backbone interact. energy: -0.585 local terms energy: -126.637015 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -35.881 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: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -368.413654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.413654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.584494 (E_RNA) where: Base-Base interactions energy: -247.946 where: short stacking energy: -110.094 Base-Backbone interact. energy: -0.003 local terms energy: -120.635294 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -33.584 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: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -365.103877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.103877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.253319 (E_RNA) where: Base-Base interactions energy: -245.494 where: short stacking energy: -104.182 Base-Backbone interact. energy: -0.164 local terms energy: -119.595539 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -36.486 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: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -359.307888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.307888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.368765 (E_RNA) where: Base-Base interactions energy: -255.990 where: short stacking energy: -114.010 Base-Backbone interact. energy: -0.013 local terms energy: -103.365260 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -32.921 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: 321 Temperature: 1.200000 Total energy: -347.100980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.100980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.513570 (E_RNA) where: Base-Base interactions energy: -233.355 where: short stacking energy: -104.586 Base-Backbone interact. energy: -0.619 local terms energy: -113.539866 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -35.571 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: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -340.905328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.905328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.535645 (E_RNA) where: Base-Base interactions energy: -223.262 where: short stacking energy: -97.071 Base-Backbone interact. energy: 0.961 local terms energy: -119.234252 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -33.670 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: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -334.855306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.855306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.172334 (E_RNA) where: Base-Base interactions energy: -227.853 where: short stacking energy: -99.940 Base-Backbone interact. energy: -0.053 local terms energy: -107.266861 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -29.315 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -321.838599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.838599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.114179 (E_RNA) where: Base-Base interactions energy: -219.479 where: short stacking energy: -95.138 Base-Backbone interact. energy: -0.172 local terms energy: -102.462696 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -27.320 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: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -397.024193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.024193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.243437 (E_RNA) where: Base-Base interactions energy: -266.488 where: short stacking energy: -119.706 Base-Backbone interact. energy: -0.005 local terms energy: -130.749751 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -382.487921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.487921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.567811 (E_RNA) where: Base-Base interactions energy: -260.524 where: short stacking energy: -117.817 Base-Backbone interact. energy: -0.018 local terms energy: -122.025434 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -372.805815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.805815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.986450 (E_RNA) where: Base-Base interactions energy: -252.903 where: short stacking energy: -117.921 Base-Backbone interact. energy: -0.019 local terms energy: -120.063856 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -366.109622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.109622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.136312 (E_RNA) where: Base-Base interactions energy: -250.804 where: short stacking energy: -106.256 Base-Backbone interact. energy: -0.625 local terms energy: -114.707316 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -372.009687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.009687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.080909 (E_RNA) where: Base-Base interactions energy: -250.746 where: short stacking energy: -110.294 Base-Backbone interact. energy: -0.002 local terms energy: -121.332985 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -352.259111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.259111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.751070 (E_RNA) where: Base-Base interactions energy: -241.147 where: short stacking energy: -110.650 Base-Backbone interact. energy: -0.002 local terms energy: -111.602436 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -33.913 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -335.023370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.023370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.085907 (E_RNA) where: Base-Base interactions energy: -236.529 where: short stacking energy: -100.242 Base-Backbone interact. energy: -0.605 local terms energy: -97.952184 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -30.829 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: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -337.985737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.985737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.366224 (E_RNA) where: Base-Base interactions energy: -230.541 where: short stacking energy: -100.107 Base-Backbone interact. energy: -0.011 local terms energy: -107.814354 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -30.770 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -342.053288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.053288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.232030 (E_RNA) where: Base-Base interactions energy: -228.909 where: short stacking energy: -96.687 Base-Backbone interact. energy: -0.002 local terms energy: -113.320735 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -33.894 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: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -295.750223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.750223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.847279 (E_RNA) where: Base-Base interactions energy: -208.600 where: short stacking energy: -97.989 Base-Backbone interact. energy: -0.116 local terms energy: -89.131555 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -3.370 tors. eta vs tors. theta energy: -27.351 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: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -401.689018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.689018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.819578 (E_RNA) where: Base-Base interactions energy: -274.547 where: short stacking energy: -121.398 Base-Backbone interact. energy: -1.086 local terms energy: -126.186447 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -388.192090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.192090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.326537 (E_RNA) where: Base-Base interactions energy: -261.870 where: short stacking energy: -118.488 Base-Backbone interact. energy: -0.247 local terms energy: -126.209333 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -35.460 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: 323 Temperature: 1.000000 Total energy: -376.547409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.547409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.682016 (E_RNA) where: Base-Base interactions energy: -267.378 where: short stacking energy: -117.327 Base-Backbone interact. energy: -0.097 local terms energy: -109.207605 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -37.142 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: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -373.310302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.310302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.552968 (E_RNA) where: Base-Base interactions energy: -256.639 where: short stacking energy: -111.984 Base-Backbone interact. energy: -0.014 local terms energy: -116.900266 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -34.066 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -366.735285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.735285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.897817 (E_RNA) where: Base-Base interactions energy: -252.024 where: short stacking energy: -118.195 Base-Backbone interact. energy: -0.021 local terms energy: -114.853182 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -34.567 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: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -362.971112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.971112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.195169 (E_RNA) where: Base-Base interactions energy: -249.429 where: short stacking energy: -98.094 Base-Backbone interact. energy: -1.043 local terms energy: -112.723818 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -37.205 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: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -348.988349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.988349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.482546 (E_RNA) where: Base-Base interactions energy: -231.787 where: short stacking energy: -106.622 Base-Backbone interact. energy: -0.273 local terms energy: -117.422300 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -31.084 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -340.580785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.580785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.728351 (E_RNA) where: Base-Base interactions energy: -224.257 where: short stacking energy: -100.665 Base-Backbone interact. energy: -0.926 local terms energy: -115.545702 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -33.933 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -341.901293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.901293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.284473 (E_RNA) where: Base-Base interactions energy: -233.094 where: short stacking energy: -105.805 Base-Backbone interact. energy: 0.041 local terms energy: -109.231185 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -34.741 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: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -315.126207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.126207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.472381 (E_RNA) where: Base-Base interactions energy: -219.564 where: short stacking energy: -91.297 Base-Backbone interact. energy: -0.234 local terms energy: -95.674974 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -30.756 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: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -395.531173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.531173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.531173 (E_RNA) where: Base-Base interactions energy: -270.358 where: short stacking energy: -120.555 Base-Backbone interact. energy: -0.014 local terms energy: -125.158866 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -36.858 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: 324 Temperature: 0.950000 Total energy: -382.428880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.428880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.495604 (E_RNA) where: Base-Base interactions energy: -261.364 where: short stacking energy: -113.250 Base-Backbone interact. energy: -0.243 local terms energy: -120.888996 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -384.474445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.474445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.500350 (E_RNA) where: Base-Base interactions energy: -259.726 where: short stacking energy: -117.510 Base-Backbone interact. energy: -0.005 local terms energy: -124.769307 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -378.066480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.066480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.383332 (E_RNA) where: Base-Base interactions energy: -255.706 where: short stacking energy: -113.385 Base-Backbone interact. energy: -1.794 local terms energy: -120.883225 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -356.388470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.388470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.548648 (E_RNA) where: Base-Base interactions energy: -244.940 where: short stacking energy: -109.767 Base-Backbone interact. energy: -0.063 local terms energy: -111.545662 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -33.779 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -346.879936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.879936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.123132 (E_RNA) where: Base-Base interactions energy: -238.727 where: short stacking energy: -108.299 Base-Backbone interact. energy: 2.490 local terms energy: -110.885287 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -31.199 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: 324 Temperature: 1.200000 Total energy: -354.570015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.570015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.725512 (E_RNA) where: Base-Base interactions energy: -241.894 where: short stacking energy: -107.671 Base-Backbone interact. energy: -0.907 local terms energy: -111.924789 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -34.809 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: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -338.976932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.976932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.472049 (E_RNA) where: Base-Base interactions energy: -231.906 where: short stacking energy: -103.840 Base-Backbone interact. energy: 1.243 local terms energy: -108.808416 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -33.799 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -355.018599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.018599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.356416 (E_RNA) where: Base-Base interactions energy: -242.930 where: short stacking energy: -109.410 Base-Backbone interact. energy: -0.016 local terms energy: -112.410217 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -34.405 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: 324 Temperature: 1.350000 Total energy: -309.546471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.546471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.131825 (E_RNA) where: Base-Base interactions energy: -212.115 where: short stacking energy: -87.196 Base-Backbone interact. energy: -0.020 local terms energy: -97.996278 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -25.431 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: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -398.332794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.332794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.527156 (E_RNA) where: Base-Base interactions energy: -266.841 where: short stacking energy: -126.845 Base-Backbone interact. energy: -0.778 local terms energy: -130.907952 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -39.328 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: 325 Temperature: 0.950000 Total energy: -391.151233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.151233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.372524 (E_RNA) where: Base-Base interactions energy: -258.514 where: short stacking energy: -117.963 Base-Backbone interact. energy: -0.648 local terms energy: -132.210210 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -377.314119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.314119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.727546 (E_RNA) where: Base-Base interactions energy: -256.211 where: short stacking energy: -114.568 Base-Backbone interact. energy: -0.601 local terms energy: -120.915757 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -365.556235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.556235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.604814 (E_RNA) where: Base-Base interactions energy: -239.381 where: short stacking energy: -107.865 Base-Backbone interact. energy: -0.549 local terms energy: -125.674088 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -36.975 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: 325 Temperature: 1.100000 Total energy: -358.445808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.445808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.800266 (E_RNA) where: Base-Base interactions energy: -246.782 where: short stacking energy: -109.020 Base-Backbone interact. energy: 0.349 local terms energy: -112.367280 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -33.743 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -356.765934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.765934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.820860 (E_RNA) where: Base-Base interactions energy: -240.690 where: short stacking energy: -109.772 Base-Backbone interact. energy: -0.298 local terms energy: -115.832014 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -32.550 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: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -358.808558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.808558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.346275 (E_RNA) where: Base-Base interactions energy: -252.032 where: short stacking energy: -111.989 Base-Backbone interact. energy: 0.738 local terms energy: -108.051952 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -35.158 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: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -343.998624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.998624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.235967 (E_RNA) where: Base-Base interactions energy: -235.583 where: short stacking energy: -107.436 Base-Backbone interact. energy: -0.522 local terms energy: -108.131130 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -29.015 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: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -330.377376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.377376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.653365 (E_RNA) where: Base-Base interactions energy: -221.433 where: short stacking energy: -98.093 Base-Backbone interact. energy: -0.103 local terms energy: -109.117237 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -26.552 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -339.039297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.039297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.450523 (E_RNA) where: Base-Base interactions energy: -235.073 where: short stacking energy: -102.337 Base-Backbone interact. energy: -0.052 local terms energy: -104.326090 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -392.000513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.000513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.191690 (E_RNA) where: Base-Base interactions energy: -274.643 where: short stacking energy: -129.230 Base-Backbone interact. energy: -0.534 local terms energy: -117.014868 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -37.121 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -394.867053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.867053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.980305 (E_RNA) where: Base-Base interactions energy: -276.794 where: short stacking energy: -120.661 Base-Backbone interact. energy: -0.010 local terms energy: -118.176722 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -36.005 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: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -374.857728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.857728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.953703 (E_RNA) where: Base-Base interactions energy: -259.592 where: short stacking energy: -117.519 Base-Backbone interact. energy: 0.020 local terms energy: -115.381849 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -29.892 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -376.339184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.339184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.716332 (E_RNA) where: Base-Base interactions energy: -250.342 where: short stacking energy: -107.621 Base-Backbone interact. energy: -0.159 local terms energy: -126.214908 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -363.258191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.258191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.490689 (E_RNA) where: Base-Base interactions energy: -253.489 where: short stacking energy: -115.053 Base-Backbone interact. energy: -0.040 local terms energy: -109.961196 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -32.496 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: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -360.350396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.350396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.479409 (E_RNA) where: Base-Base interactions energy: -245.566 where: short stacking energy: -108.566 Base-Backbone interact. energy: -0.002 local terms energy: -114.912322 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -34.090 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -345.676530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.676530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.778618 (E_RNA) where: Base-Base interactions energy: -231.796 where: short stacking energy: -95.108 Base-Backbone interact. energy: 0.785 local terms energy: -114.767634 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -29.571 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -340.163685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.163685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.268561 (E_RNA) where: Base-Base interactions energy: -238.772 where: short stacking energy: -100.037 Base-Backbone interact. energy: -0.090 local terms energy: -101.405881 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -29.797 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: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -302.857418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.857418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.970746 (E_RNA) where: Base-Base interactions energy: -217.714 where: short stacking energy: -88.225 Base-Backbone interact. energy: 0.432 local terms energy: -85.688082 where: bonds (distance) C4'-P energy: -9.669 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -28.162 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: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -322.620007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.620007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.806439 (E_RNA) where: Base-Base interactions energy: -225.087 where: short stacking energy: -99.686 Base-Backbone interact. energy: 1.485 local terms energy: -99.204375 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -27.866 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: 327 Temperature: 0.900000 Total energy: -392.644358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.644358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.735817 (E_RNA) where: Base-Base interactions energy: -269.057 where: short stacking energy: -121.618 Base-Backbone interact. energy: -0.278 local terms energy: -123.400883 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -36.553 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: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -388.172894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.172894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.322349 (E_RNA) where: Base-Base interactions energy: -260.817 where: short stacking energy: -121.777 Base-Backbone interact. energy: -0.037 local terms energy: -127.468771 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -37.097 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: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -377.260243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.260243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.640013 (E_RNA) where: Base-Base interactions energy: -258.152 where: short stacking energy: -109.403 Base-Backbone interact. energy: -0.159 local terms energy: -119.328870 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -374.470356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.470356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.616760 (E_RNA) where: Base-Base interactions energy: -258.670 where: short stacking energy: -115.010 Base-Backbone interact. energy: -0.004 local terms energy: -115.942148 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -34.658 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: 327 Temperature: 1.100000 Total energy: -363.538311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.538311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.712129 (E_RNA) where: Base-Base interactions energy: -247.114 where: short stacking energy: -109.898 Base-Backbone interact. energy: -0.108 local terms energy: -116.490142 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -352.911989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.911989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.981420 (E_RNA) where: Base-Base interactions energy: -241.306 where: short stacking energy: -101.628 Base-Backbone interact. energy: -0.900 local terms energy: -110.776005 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -26.907 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -347.788934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.788934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.908168 (E_RNA) where: Base-Base interactions energy: -238.699 where: short stacking energy: -96.528 Base-Backbone interact. energy: -0.801 local terms energy: -108.407671 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -27.123 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -346.782779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.782779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.025790 (E_RNA) where: Base-Base interactions energy: -239.423 where: short stacking energy: -106.083 Base-Backbone interact. energy: -0.177 local terms energy: -107.425716 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -30.877 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: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -341.377624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.377624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.605145 (E_RNA) where: Base-Base interactions energy: -235.745 where: short stacking energy: -102.732 Base-Backbone interact. energy: -0.091 local terms energy: -105.769730 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -31.920 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: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -326.336595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.336595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.634001 (E_RNA) where: Base-Base interactions energy: -228.009 where: short stacking energy: -96.208 Base-Backbone interact. energy: -0.041 local terms energy: -98.584036 where: bonds (distance) C4'-P energy: -9.877 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -34.235 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: 328 Temperature: 0.900000 Total energy: -404.750245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.750245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.754170 (E_RNA) where: Base-Base interactions energy: -273.397 where: short stacking energy: -125.429 Base-Backbone interact. energy: -0.282 local terms energy: -131.075187 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -394.231139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.231139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.367354 (E_RNA) where: Base-Base interactions energy: -265.797 where: short stacking energy: -118.034 Base-Backbone interact. energy: -0.017 local terms energy: -128.553395 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -387.263392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.263392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.599783 (E_RNA) where: Base-Base interactions energy: -256.309 where: short stacking energy: -110.522 Base-Backbone interact. energy: -0.217 local terms energy: -131.073585 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -38.530 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: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -379.505725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.505725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.559412 (E_RNA) where: Base-Base interactions energy: -255.733 where: short stacking energy: -112.347 Base-Backbone interact. energy: -0.002 local terms energy: -123.824475 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -30.682 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -364.018692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.018692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.388173 (E_RNA) where: Base-Base interactions energy: -251.086 where: short stacking energy: -119.591 Base-Backbone interact. energy: -0.011 local terms energy: -113.291515 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -34.680 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: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -357.018044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.018044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.195676 (E_RNA) where: Base-Base interactions energy: -244.606 where: short stacking energy: -111.579 Base-Backbone interact. energy: -0.107 local terms energy: -112.482990 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -32.693 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: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -357.397003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.397003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.879549 (E_RNA) where: Base-Base interactions energy: -249.626 where: short stacking energy: -118.297 Base-Backbone interact. energy: -0.019 local terms energy: -108.235081 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -326.841548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.841548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.999614 (E_RNA) where: Base-Base interactions energy: -217.675 where: short stacking energy: -87.405 Base-Backbone interact. energy: -0.056 local terms energy: -109.267939 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -25.199 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: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -336.745142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.745142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.820183 (E_RNA) where: Base-Base interactions energy: -234.002 where: short stacking energy: -101.699 Base-Backbone interact. energy: -0.003 local terms energy: -102.814890 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -314.103059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.103059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.166466 (E_RNA) where: Base-Base interactions energy: -213.108 where: short stacking energy: -88.045 Base-Backbone interact. energy: -0.540 local terms energy: -100.518326 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -30.487 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -387.858007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.858007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.907581 (E_RNA) where: Base-Base interactions energy: -263.855 where: short stacking energy: -116.009 Base-Backbone interact. energy: -0.001 local terms energy: -124.051059 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -36.681 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: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -389.085072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.085072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.285788 (E_RNA) where: Base-Base interactions energy: -264.748 where: short stacking energy: -118.132 Base-Backbone interact. energy: -0.005 local terms energy: -124.533330 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -34.456 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: 329 Temperature: 1.000000 Total energy: -386.257298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.257298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.504777 (E_RNA) where: Base-Base interactions energy: -261.263 where: short stacking energy: -116.445 Base-Backbone interact. energy: -0.106 local terms energy: -125.136315 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -36.166 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: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -365.840448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.840448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.084734 (E_RNA) where: Base-Base interactions energy: -241.612 where: short stacking energy: -111.235 Base-Backbone interact. energy: -0.024 local terms energy: -124.448612 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -33.359 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: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -367.286275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.286275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.351159 (E_RNA) where: Base-Base interactions energy: -249.522 where: short stacking energy: -112.837 Base-Backbone interact. energy: -0.494 local terms energy: -117.334535 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -32.937 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -358.863450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.863450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.097747 (E_RNA) where: Base-Base interactions energy: -244.588 where: short stacking energy: -107.761 Base-Backbone interact. energy: -0.006 local terms energy: -114.503315 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -352.129089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.129089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.303955 (E_RNA) where: Base-Base interactions energy: -248.350 where: short stacking energy: -105.222 Base-Backbone interact. energy: -0.187 local terms energy: -103.766770 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -28.453 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: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -307.692103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.692103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.507968 (E_RNA) where: Base-Base interactions energy: -209.016 where: short stacking energy: -83.398 Base-Backbone interact. energy: -0.170 local terms energy: -99.322123 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -26.558 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -343.643173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.643173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.704477 (E_RNA) where: Base-Base interactions energy: -239.034 where: short stacking energy: -111.556 Base-Backbone interact. energy: -0.277 local terms energy: -104.393073 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -30.506 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -318.263973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.263973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.509062 (E_RNA) where: Base-Base interactions energy: -217.789 where: short stacking energy: -92.419 Base-Backbone interact. energy: -0.013 local terms energy: -100.706818 where: bonds (distance) C4'-P energy: -10.461 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -29.743 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: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -389.998789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.998789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.118834 (E_RNA) where: Base-Base interactions energy: -268.472 where: short stacking energy: -121.421 Base-Backbone interact. energy: -0.124 local terms energy: -121.522772 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -36.995 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: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -391.091853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.091853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.559419 (E_RNA) where: Base-Base interactions energy: -271.859 where: short stacking energy: -122.110 Base-Backbone interact. energy: -0.020 local terms energy: -119.680538 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -34.426 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: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -369.420275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.420275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.696615 (E_RNA) where: Base-Base interactions energy: -252.156 where: short stacking energy: -112.965 Base-Backbone interact. energy: -0.641 local terms energy: -116.899709 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -34.558 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -380.572394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.572394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.643372 (E_RNA) where: Base-Base interactions energy: -253.440 where: short stacking energy: -121.119 Base-Backbone interact. energy: -0.299 local terms energy: -126.904221 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -349.718445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.718445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.248485 (E_RNA) where: Base-Base interactions energy: -230.798 where: short stacking energy: -104.721 Base-Backbone interact. energy: -0.164 local terms energy: -119.286539 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -34.290 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: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -355.632388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.632388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.934520 (E_RNA) where: Base-Base interactions energy: -243.297 where: short stacking energy: -104.073 Base-Backbone interact. energy: -0.003 local terms energy: -112.634888 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -33.512 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -344.240519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.240519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.425801 (E_RNA) where: Base-Base interactions energy: -242.423 where: short stacking energy: -105.625 Base-Backbone interact. energy: -0.156 local terms energy: -101.846760 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -33.149 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: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -331.151124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.151124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.896570 (E_RNA) where: Base-Base interactions energy: -220.321 where: short stacking energy: -106.692 Base-Backbone interact. energy: -0.845 local terms energy: -110.730147 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -33.243 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: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -323.564111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.564111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.854987 (E_RNA) where: Base-Base interactions energy: -225.894 where: short stacking energy: -94.994 Base-Backbone interact. energy: -0.185 local terms energy: -97.776329 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -30.639 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -317.190582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.190582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.562081 (E_RNA) where: Base-Base interactions energy: -222.922 where: short stacking energy: -101.577 Base-Backbone interact. energy: -0.035 local terms energy: -94.605283 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -10.914 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -6.324 tors. eta vs tors. theta energy: -30.509 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -400.391046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.391046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.588618 (E_RNA) where: Base-Base interactions energy: -271.559 where: short stacking energy: -130.105 Base-Backbone interact. energy: -0.544 local terms energy: -128.484956 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -384.272869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.272869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.403689 (E_RNA) where: Base-Base interactions energy: -262.060 where: short stacking energy: -110.883 Base-Backbone interact. energy: -0.274 local terms energy: -122.068874 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -33.302 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: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -383.909657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.909657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.927139 (E_RNA) where: Base-Base interactions energy: -256.983 where: short stacking energy: -116.938 Base-Backbone interact. energy: -0.396 local terms energy: -126.547503 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -35.188 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: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -362.288633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.288633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.406330 (E_RNA) where: Base-Base interactions energy: -250.495 where: short stacking energy: -111.486 Base-Backbone interact. energy: -0.009 local terms energy: -111.902348 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -31.175 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: 331 Temperature: 1.100000 Total energy: -358.649759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.649759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.782449 (E_RNA) where: Base-Base interactions energy: -245.840 where: short stacking energy: -110.206 Base-Backbone interact. energy: -0.002 local terms energy: -112.940379 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -33.627 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -350.244860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.244860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.591440 (E_RNA) where: Base-Base interactions energy: -238.983 where: short stacking energy: -105.314 Base-Backbone interact. energy: -0.488 local terms energy: -111.120517 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -33.558 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -345.669528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.669528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.982494 (E_RNA) where: Base-Base interactions energy: -231.032 where: short stacking energy: -94.415 Base-Backbone interact. energy: -0.494 local terms energy: -114.455708 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -362.074567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.074567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.281607 (E_RNA) where: Base-Base interactions energy: -248.506 where: short stacking energy: -108.027 Base-Backbone interact. energy: -0.794 local terms energy: -112.981856 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -32.829 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: 331 Temperature: 1.300000 Total energy: -332.895783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.895783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.414226 (E_RNA) where: Base-Base interactions energy: -225.690 where: short stacking energy: -96.725 Base-Backbone interact. energy: -0.198 local terms energy: -107.526874 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -27.385 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: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -313.412307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.412307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.573889 (E_RNA) where: Base-Base interactions energy: -213.235 where: short stacking energy: -93.829 Base-Backbone interact. energy: 0.344 local terms energy: -100.683256 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -24.470 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -399.100621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.100621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.303922 (E_RNA) where: Base-Base interactions energy: -269.991 where: short stacking energy: -124.698 Base-Backbone interact. energy: -0.623 local terms energy: -128.689625 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -36.553 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: 332 Temperature: 0.950000 Total energy: -388.251326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.251326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.623495 (E_RNA) where: Base-Base interactions energy: -259.775 where: short stacking energy: -112.520 Base-Backbone interact. energy: -0.173 local terms energy: -128.675935 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -36.734 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: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -377.973934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.973934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.188101 (E_RNA) where: Base-Base interactions energy: -248.775 where: short stacking energy: -116.730 Base-Backbone interact. energy: -0.004 local terms energy: -129.408637 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -385.810780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.810780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.099429 (E_RNA) where: Base-Base interactions energy: -265.194 where: short stacking energy: -119.200 Base-Backbone interact. energy: -0.773 local terms energy: -120.132959 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -34.874 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -361.589671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.589671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.825235 (E_RNA) where: Base-Base interactions energy: -253.771 where: short stacking energy: -114.854 Base-Backbone interact. energy: -0.001 local terms energy: -108.053638 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -36.056 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: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -351.144078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.144078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.519855 (E_RNA) where: Base-Base interactions energy: -239.220 where: short stacking energy: -104.798 Base-Backbone interact. energy: -0.376 local terms energy: -111.923522 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -32.212 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -340.466637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.466637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.731354 (E_RNA) where: Base-Base interactions energy: -234.424 where: short stacking energy: -105.700 Base-Backbone interact. energy: 0.890 local terms energy: -107.197133 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -29.736 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -340.167329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.167329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.376246 (E_RNA) where: Base-Base interactions energy: -227.766 where: short stacking energy: -99.655 Base-Backbone interact. energy: -0.967 local terms energy: -111.643078 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -29.519 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: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -326.404240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.404240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.588933 (E_RNA) where: Base-Base interactions energy: -222.398 where: short stacking energy: -99.404 Base-Backbone interact. energy: -0.114 local terms energy: -104.077830 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -27.036 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: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -312.421206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.421206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.776213 (E_RNA) where: Base-Base interactions energy: -210.950 where: short stacking energy: -84.971 Base-Backbone interact. energy: -0.186 local terms energy: -101.639851 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -28.948 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: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -401.165462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.165462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.401641 (E_RNA) where: Base-Base interactions energy: -265.516 where: short stacking energy: -122.025 Base-Backbone interact. energy: -0.088 local terms energy: -135.797660 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -39.394 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: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -392.344505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.344505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.366115 (E_RNA) where: Base-Base interactions energy: -270.122 where: short stacking energy: -118.991 Base-Backbone interact. energy: -0.001 local terms energy: -122.243554 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -35.159 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: 333 Temperature: 1.000000 Total energy: -370.909066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.909066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.958838 (E_RNA) where: Base-Base interactions energy: -250.955 where: short stacking energy: -113.419 Base-Backbone interact. energy: -1.205 local terms energy: -118.799582 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -377.346321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.346321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.490283 (E_RNA) where: Base-Base interactions energy: -256.066 where: short stacking energy: -114.988 Base-Backbone interact. energy: 0.643 local terms energy: -122.067506 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -18.960 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: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -376.264904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.264904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.780996 (E_RNA) where: Base-Base interactions energy: -259.531 where: short stacking energy: -113.612 Base-Backbone interact. energy: -0.092 local terms energy: -117.157529 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -34.874 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: 333 Temperature: 1.150000 Total energy: -359.452439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.452439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.471747 (E_RNA) where: Base-Base interactions energy: -250.799 where: short stacking energy: -110.854 Base-Backbone interact. energy: -1.039 local terms energy: -107.634269 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -32.311 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: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -350.059472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.059472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.314415 (E_RNA) where: Base-Base interactions energy: -240.595 where: short stacking energy: -108.585 Base-Backbone interact. energy: -0.001 local terms energy: -109.718136 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -34.534 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -344.829411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.829411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.074384 (E_RNA) where: Base-Base interactions energy: -242.857 where: short stacking energy: -112.460 Base-Backbone interact. energy: -0.045 local terms energy: -102.172359 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -31.069 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: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -333.480823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.480823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.748339 (E_RNA) where: Base-Base interactions energy: -224.566 where: short stacking energy: -97.816 Base-Backbone interact. energy: -0.001 local terms energy: -109.181280 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -32.146 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -326.639567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.639567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.879070 (E_RNA) where: Base-Base interactions energy: -217.411 where: short stacking energy: -94.287 Base-Backbone interact. energy: -0.111 local terms energy: -109.357236 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -30.224 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -401.571898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.571898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.791585 (E_RNA) where: Base-Base interactions energy: -276.912 where: short stacking energy: -126.088 Base-Backbone interact. energy: -1.297 local terms energy: -123.583264 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -381.314158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.314158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.430563 (E_RNA) where: Base-Base interactions energy: -268.310 where: short stacking energy: -114.858 Base-Backbone interact. energy: -0.023 local terms energy: -113.097812 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -31.116 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: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -379.529120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.529120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.675019 (E_RNA) where: Base-Base interactions energy: -254.457 where: short stacking energy: -119.133 Base-Backbone interact. energy: -0.073 local terms energy: -125.144234 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -361.035154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.035154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.147591 (E_RNA) where: Base-Base interactions energy: -242.940 where: short stacking energy: -108.802 Base-Backbone interact. energy: -0.604 local terms energy: -117.603097 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -33.756 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -356.176059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.176059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.409799 (E_RNA) where: Base-Base interactions energy: -251.274 where: short stacking energy: -110.040 Base-Backbone interact. energy: -0.046 local terms energy: -105.089341 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -34.579 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: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -349.961329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.961329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.188456 (E_RNA) where: Base-Base interactions energy: -236.104 where: short stacking energy: -94.228 Base-Backbone interact. energy: -0.233 local terms energy: -113.850891 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -33.770 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -347.888283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.888283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.990454 (E_RNA) where: Base-Base interactions energy: -237.223 where: short stacking energy: -97.661 Base-Backbone interact. energy: -0.118 local terms energy: -110.650243 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -32.055 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -343.008308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.008308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.049737 (E_RNA) where: Base-Base interactions energy: -233.134 where: short stacking energy: -105.462 Base-Backbone interact. energy: -0.486 local terms energy: -109.429174 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -32.038 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: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -326.928229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.928229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.320665 (E_RNA) where: Base-Base interactions energy: -226.317 where: short stacking energy: -98.639 Base-Backbone interact. energy: -0.008 local terms energy: -100.995679 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -31.315 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -280.294600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.294600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.970372 (E_RNA) where: Base-Base interactions energy: -201.325 where: short stacking energy: -74.612 Base-Backbone interact. energy: -0.395 local terms energy: -82.250717 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -12.893 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -20.861 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: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -391.630746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.630746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.776054 (E_RNA) where: Base-Base interactions energy: -263.253 where: short stacking energy: -117.338 Base-Backbone interact. energy: -0.892 local terms energy: -127.630769 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -36.781 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: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -385.398188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.398188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.514617 (E_RNA) where: Base-Base interactions energy: -263.496 where: short stacking energy: -115.525 Base-Backbone interact. energy: -0.441 local terms energy: -121.577524 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -33.499 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: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -375.881574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.881574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.990797 (E_RNA) where: Base-Base interactions energy: -255.811 where: short stacking energy: -119.506 Base-Backbone interact. energy: 0.879 local terms energy: -121.058731 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -34.312 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: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -360.881951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.881951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.197586 (E_RNA) where: Base-Base interactions energy: -244.531 where: short stacking energy: -113.739 Base-Backbone interact. energy: -0.004 local terms energy: -116.661980 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -35.355 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -363.036965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.036965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.331911 (E_RNA) where: Base-Base interactions energy: -252.064 where: short stacking energy: -105.423 Base-Backbone interact. energy: -0.614 local terms energy: -110.654410 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -30.062 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: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -357.293308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.293308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.416316 (E_RNA) where: Base-Base interactions energy: -238.090 where: short stacking energy: -104.802 Base-Backbone interact. energy: -0.024 local terms energy: -119.302843 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -35.196 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: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -330.117607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.117607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.260862 (E_RNA) where: Base-Base interactions energy: -232.809 where: short stacking energy: -99.199 Base-Backbone interact. energy: -0.717 local terms energy: -96.734855 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -7.633 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -347.390830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.390830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.608926 (E_RNA) where: Base-Base interactions energy: -234.538 where: short stacking energy: -104.574 Base-Backbone interact. energy: -0.073 local terms energy: -112.998065 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -30.363 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: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -328.286890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.286890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.507279 (E_RNA) where: Base-Base interactions energy: -212.597 where: short stacking energy: -92.869 Base-Backbone interact. energy: -0.159 local terms energy: -115.751350 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -29.971 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -306.842584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.842584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.253151 (E_RNA) where: Base-Base interactions energy: -219.312 where: short stacking energy: -92.037 Base-Backbone interact. energy: -0.205 local terms energy: -87.735215 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -10.938 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -25.730 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -397.014488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.014488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.056436 (E_RNA) where: Base-Base interactions energy: -277.575 where: short stacking energy: -127.319 Base-Backbone interact. energy: -0.002 local terms energy: -119.479379 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -38.179 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: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -382.416423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.416423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.522535 (E_RNA) where: Base-Base interactions energy: -261.405 where: short stacking energy: -115.463 Base-Backbone interact. energy: -0.052 local terms energy: -121.065199 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -31.878 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -382.789802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.789802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.368266 (E_RNA) where: Base-Base interactions energy: -260.811 where: short stacking energy: -118.468 Base-Backbone interact. energy: -0.012 local terms energy: -122.544566 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -365.391790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.391790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.617407 (E_RNA) where: Base-Base interactions energy: -247.698 where: short stacking energy: -107.696 Base-Backbone interact. energy: -0.356 local terms energy: -117.564008 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -29.362 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -355.816686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.816686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.095117 (E_RNA) where: Base-Base interactions energy: -240.527 where: short stacking energy: -100.648 Base-Backbone interact. energy: -1.165 local terms energy: -114.403477 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -33.131 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: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -362.167194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.167194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.474434 (E_RNA) where: Base-Base interactions energy: -248.754 where: short stacking energy: -111.757 Base-Backbone interact. energy: -1.153 local terms energy: -112.567969 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -345.207442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.207442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.446323 (E_RNA) where: Base-Base interactions energy: -228.509 where: short stacking energy: -101.428 Base-Backbone interact. energy: -0.059 local terms energy: -116.878194 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -33.998 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: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -336.527790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.527790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.013178 (E_RNA) where: Base-Base interactions energy: -229.752 where: short stacking energy: -106.578 Base-Backbone interact. energy: 0.595 local terms energy: -107.856257 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -315.807643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.807643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.197959 (E_RNA) where: Base-Base interactions energy: -218.061 where: short stacking energy: -91.394 Base-Backbone interact. energy: -0.105 local terms energy: -98.031888 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -25.835 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -278.965697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.965697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.062633 (E_RNA) where: Base-Base interactions energy: -188.876 where: short stacking energy: -85.421 Base-Backbone interact. energy: -0.935 local terms energy: -91.251798 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -23.537 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: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -395.225748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.225748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.383316 (E_RNA) where: Base-Base interactions energy: -264.952 where: short stacking energy: -119.303 Base-Backbone interact. energy: -0.008 local terms energy: -130.423361 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -35.237 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: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -391.526120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.526120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.625636 (E_RNA) where: Base-Base interactions energy: -265.519 where: short stacking energy: -118.400 Base-Backbone interact. energy: -0.101 local terms energy: -126.005980 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -38.477 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: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -385.398695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.398695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.634551 (E_RNA) where: Base-Base interactions energy: -263.203 where: short stacking energy: -117.658 Base-Backbone interact. energy: -0.701 local terms energy: -121.730642 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -373.066427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.066427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.076097 (E_RNA) where: Base-Base interactions energy: -263.044 where: short stacking energy: -113.355 Base-Backbone interact. energy: -0.001 local terms energy: -110.030980 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -32.830 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: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -344.740771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.740771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.040751 (E_RNA) where: Base-Base interactions energy: -241.937 where: short stacking energy: -103.413 Base-Backbone interact. energy: -0.136 local terms energy: -102.967400 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -360.755236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.755236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.012088 (E_RNA) where: Base-Base interactions energy: -231.226 where: short stacking energy: -107.811 Base-Backbone interact. energy: -0.320 local terms energy: -129.466105 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -353.210070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.210070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.813870 (E_RNA) where: Base-Base interactions energy: -247.758 where: short stacking energy: -108.249 Base-Backbone interact. energy: -0.123 local terms energy: -105.933698 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -29.128 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: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -339.911298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.911298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.006050 (E_RNA) where: Base-Base interactions energy: -232.367 where: short stacking energy: -100.513 Base-Backbone interact. energy: -0.078 local terms energy: -107.561297 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -28.422 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -331.982867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.982867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.259503 (E_RNA) where: Base-Base interactions energy: -241.422 where: short stacking energy: -108.686 Base-Backbone interact. energy: -0.685 local terms energy: -90.151958 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -12.742 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -31.235 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: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -317.532249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.532249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.066504 (E_RNA) where: Base-Base interactions energy: -216.028 where: short stacking energy: -90.422 Base-Backbone interact. energy: -0.001 local terms energy: -102.038059 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -31.778 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -395.589289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.589289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.730807 (E_RNA) where: Base-Base interactions energy: -271.762 where: short stacking energy: -122.826 Base-Backbone interact. energy: -0.811 local terms energy: -123.157419 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -38.343 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: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -375.824127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.824127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.102522 (E_RNA) where: Base-Base interactions energy: -256.511 where: short stacking energy: -115.868 Base-Backbone interact. energy: -0.308 local terms energy: -119.283847 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -35.440 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: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -378.298975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.298975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.454756 (E_RNA) where: Base-Base interactions energy: -257.891 where: short stacking energy: -116.228 Base-Backbone interact. energy: -1.150 local terms energy: -119.413780 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -370.559684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.559684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.692467 (E_RNA) where: Base-Base interactions energy: -255.226 where: short stacking energy: -117.762 Base-Backbone interact. energy: -0.203 local terms energy: -115.263956 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -363.281905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.281905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.398651 (E_RNA) where: Base-Base interactions energy: -255.168 where: short stacking energy: -110.277 Base-Backbone interact. energy: -0.002 local terms energy: -108.228334 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -347.797612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.797612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.087224 (E_RNA) where: Base-Base interactions energy: -237.621 where: short stacking energy: -99.134 Base-Backbone interact. energy: -0.692 local terms energy: -109.773422 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -32.862 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -355.100041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.100041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.148812 (E_RNA) where: Base-Base interactions energy: -235.373 where: short stacking energy: -105.437 Base-Backbone interact. energy: -0.022 local terms energy: -119.753662 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -31.483 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -332.518674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.518674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.634926 (E_RNA) where: Base-Base interactions energy: -233.131 where: short stacking energy: -105.529 Base-Backbone interact. energy: -0.054 local terms energy: -99.450329 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -29.420 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -322.057208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.057208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.080699 (E_RNA) where: Base-Base interactions energy: -227.575 where: short stacking energy: -96.240 Base-Backbone interact. energy: -0.337 local terms energy: -94.168232 where: bonds (distance) C4'-P energy: -11.513 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -25.616 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -327.237637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.237637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.467577 (E_RNA) where: Base-Base interactions energy: -228.306 where: short stacking energy: -92.349 Base-Backbone interact. energy: -0.116 local terms energy: -99.046052 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -23.648 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -381.072552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.072552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.225612 (E_RNA) where: Base-Base interactions energy: -254.837 where: short stacking energy: -113.520 Base-Backbone interact. energy: -0.070 local terms energy: -126.318024 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -380.920881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.920881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.992081 (E_RNA) where: Base-Base interactions energy: -265.395 where: short stacking energy: -109.702 Base-Backbone interact. energy: -1.441 local terms energy: -114.156125 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -34.890 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -375.889534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.889534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.237277 (E_RNA) where: Base-Base interactions energy: -252.139 where: short stacking energy: -109.608 Base-Backbone interact. energy: -0.323 local terms energy: -123.774854 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -35.694 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: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -385.119078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.119078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.338817 (E_RNA) where: Base-Base interactions energy: -264.892 where: short stacking energy: -118.782 Base-Backbone interact. energy: -0.003 local terms energy: -120.444049 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -358.405825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.405825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.640411 (E_RNA) where: Base-Base interactions energy: -237.888 where: short stacking energy: -106.500 Base-Backbone interact. energy: -0.617 local terms energy: -120.134888 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -30.385 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -352.546454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.546454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.650537 (E_RNA) where: Base-Base interactions energy: -239.398 where: short stacking energy: -105.420 Base-Backbone interact. energy: -0.140 local terms energy: -113.112610 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -28.706 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: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -351.280133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.280133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.527526 (E_RNA) where: Base-Base interactions energy: -240.010 where: short stacking energy: -110.158 Base-Backbone interact. energy: -0.328 local terms energy: -111.190249 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -35.032 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: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -342.005881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.005881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.222380 (E_RNA) where: Base-Base interactions energy: -237.540 where: short stacking energy: -107.938 Base-Backbone interact. energy: -0.284 local terms energy: -104.398538 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -28.678 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: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -334.592377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.592377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.675933 (E_RNA) where: Base-Base interactions energy: -231.124 where: short stacking energy: -97.836 Base-Backbone interact. energy: -0.831 local terms energy: -102.721299 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -29.318 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -335.646053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.646053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.837265 (E_RNA) where: Base-Base interactions energy: -232.456 where: short stacking energy: -99.890 Base-Backbone interact. energy: -0.024 local terms energy: -103.357188 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -33.816 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -387.587924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.587924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.608710 (E_RNA) where: Base-Base interactions energy: -260.367 where: short stacking energy: -118.794 Base-Backbone interact. energy: -0.623 local terms energy: -126.618672 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -36.285 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: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -392.176942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.176942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.258483 (E_RNA) where: Base-Base interactions energy: -264.513 where: short stacking energy: -114.831 Base-Backbone interact. energy: -0.044 local terms energy: -127.700700 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -32.134 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -375.770834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.770834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.933800 (E_RNA) where: Base-Base interactions energy: -254.612 where: short stacking energy: -113.809 Base-Backbone interact. energy: -0.033 local terms energy: -121.288414 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -34.807 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: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -365.696753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.696753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.852970 (E_RNA) where: Base-Base interactions energy: -251.791 where: short stacking energy: -111.032 Base-Backbone interact. energy: -0.015 local terms energy: -114.046964 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -33.397 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: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -358.033191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.033191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.190597 (E_RNA) where: Base-Base interactions energy: -255.207 where: short stacking energy: -115.316 Base-Backbone interact. energy: 0.086 local terms energy: -103.069720 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -34.152 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: 340 Temperature: 1.150000 Total energy: -355.484010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.484010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.864745 (E_RNA) where: Base-Base interactions energy: -237.585 where: short stacking energy: -109.937 Base-Backbone interact. energy: -0.857 local terms energy: -117.422116 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -36.931 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: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -344.597678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.597678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.692256 (E_RNA) where: Base-Base interactions energy: -231.904 where: short stacking energy: -100.264 Base-Backbone interact. energy: -0.279 local terms energy: -112.508672 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -31.250 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: 340 Temperature: 1.250000 Total energy: -333.593613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.593613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.289287 (E_RNA) where: Base-Base interactions energy: -225.251 where: short stacking energy: -97.296 Base-Backbone interact. energy: 0.518 local terms energy: -109.556103 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -32.714 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -339.982138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.982138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.025854 (E_RNA) where: Base-Base interactions energy: -243.000 where: short stacking energy: -103.647 Base-Backbone interact. energy: -0.641 local terms energy: -96.384321 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -32.088 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -321.479056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.479056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.232231 (E_RNA) where: Base-Base interactions energy: -223.198 where: short stacking energy: -93.309 Base-Backbone interact. energy: 2.484 local terms energy: -102.517905 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -30.193 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -396.841436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.841436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.899610 (E_RNA) where: Base-Base interactions energy: -266.967 where: short stacking energy: -123.339 Base-Backbone interact. energy: -0.491 local terms energy: -129.442293 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -36.707 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: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -380.476637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.476637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.601444 (E_RNA) where: Base-Base interactions energy: -263.759 where: short stacking energy: -121.956 Base-Backbone interact. energy: -0.043 local terms energy: -116.799410 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -34.609 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: 341 Temperature: 1.000000 Total energy: -386.909255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.909255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.044908 (E_RNA) where: Base-Base interactions energy: -261.703 where: short stacking energy: -118.915 Base-Backbone interact. energy: -0.316 local terms energy: -125.026094 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -37.275 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: 341 Temperature: 1.050000 Total energy: -365.081400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.081400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.258274 (E_RNA) where: Base-Base interactions energy: -250.618 where: short stacking energy: -112.468 Base-Backbone interact. energy: -0.553 local terms energy: -114.086988 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -34.750 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: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -339.242726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.242726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.403856 (E_RNA) where: Base-Base interactions energy: -236.878 where: short stacking energy: -100.009 Base-Backbone interact. energy: -0.719 local terms energy: -101.807082 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -28.400 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -361.904675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.904675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.119600 (E_RNA) where: Base-Base interactions energy: -248.699 where: short stacking energy: -104.650 Base-Backbone interact. energy: -0.038 local terms energy: -113.383316 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -31.545 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -336.730401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.730401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.383329 (E_RNA) where: Base-Base interactions energy: -228.932 where: short stacking energy: -97.349 Base-Backbone interact. energy: -0.612 local terms energy: -107.839104 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -29.228 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -343.744642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.744642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.402866 (E_RNA) where: Base-Base interactions energy: -227.095 where: short stacking energy: -99.240 Base-Backbone interact. energy: -0.079 local terms energy: -117.228845 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -28.767 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -327.439401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.439401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.106856 (E_RNA) where: Base-Base interactions energy: -217.832 where: short stacking energy: -95.945 Base-Backbone interact. energy: -0.002 local terms energy: -110.272677 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -35.674 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: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -341.746238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.746238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.802508 (E_RNA) where: Base-Base interactions energy: -236.152 where: short stacking energy: -106.673 Base-Backbone interact. energy: -0.157 local terms energy: -105.493808 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -28.760 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -391.776244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.776244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.973647 (E_RNA) where: Base-Base interactions energy: -268.006 where: short stacking energy: -125.135 Base-Backbone interact. energy: -0.488 local terms energy: -123.479535 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -39.793 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: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -379.668794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.668794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.882958 (E_RNA) where: Base-Base interactions energy: -253.437 where: short stacking energy: -113.851 Base-Backbone interact. energy: -0.149 local terms energy: -126.296842 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -36.757 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: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -373.166014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.166014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.258794 (E_RNA) where: Base-Base interactions energy: -256.621 where: short stacking energy: -116.949 Base-Backbone interact. energy: -0.052 local terms energy: -116.586192 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -33.907 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: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -361.443379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.443379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.868943 (E_RNA) where: Base-Base interactions energy: -251.164 where: short stacking energy: -108.206 Base-Backbone interact. energy: -0.190 local terms energy: -110.515040 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -30.412 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: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -360.785841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.785841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.954997 (E_RNA) where: Base-Base interactions energy: -250.314 where: short stacking energy: -109.187 Base-Backbone interact. energy: -0.006 local terms energy: -110.634774 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -15.794 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: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -349.411658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.411658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.080912 (E_RNA) where: Base-Base interactions energy: -236.249 where: short stacking energy: -114.316 Base-Backbone interact. energy: -0.001 local terms energy: -113.831412 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -352.156916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.156916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.373724 (E_RNA) where: Base-Base interactions energy: -242.359 where: short stacking energy: -108.966 Base-Backbone interact. energy: -0.101 local terms energy: -109.913385 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -30.741 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: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -323.604377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.604377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.688354 (E_RNA) where: Base-Base interactions energy: -231.708 where: short stacking energy: -107.377 Base-Backbone interact. energy: -1.159 local terms energy: -90.820743 where: bonds (distance) C4'-P energy: -12.780 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -25.938 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: 342 Temperature: 1.300000 Total energy: -329.275056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.275056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.350548 (E_RNA) where: Base-Base interactions energy: -232.397 where: short stacking energy: -96.376 Base-Backbone interact. energy: -0.680 local terms energy: -96.273445 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -27.018 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -326.730333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.730333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.479143 (E_RNA) where: Base-Base interactions energy: -226.888 where: short stacking energy: -91.497 Base-Backbone interact. energy: -0.015 local terms energy: -100.576221 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -28.075 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -391.129133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.129133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.129133 (E_RNA) where: Base-Base interactions energy: -272.529 where: short stacking energy: -119.970 Base-Backbone interact. energy: -1.670 local terms energy: -116.929826 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -376.573950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.573950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.820159 (E_RNA) where: Base-Base interactions energy: -256.002 where: short stacking energy: -117.302 Base-Backbone interact. energy: -0.050 local terms energy: -120.767612 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -33.524 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -377.275855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.275855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.344788 (E_RNA) where: Base-Base interactions energy: -254.969 where: short stacking energy: -112.117 Base-Backbone interact. energy: 0.847 local terms energy: -123.223316 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -31.083 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: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -363.874858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.874858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.525980 (E_RNA) where: Base-Base interactions energy: -254.663 where: short stacking energy: -107.263 Base-Backbone interact. energy: -0.296 local terms energy: -109.566701 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -31.413 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: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -355.844251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.844251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.020567 (E_RNA) where: Base-Base interactions energy: -251.904 where: short stacking energy: -116.367 Base-Backbone interact. energy: -0.575 local terms energy: -103.541937 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -31.046 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: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -361.236812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.236812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.277851 (E_RNA) where: Base-Base interactions energy: -248.552 where: short stacking energy: -107.233 Base-Backbone interact. energy: -0.352 local terms energy: -112.373718 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -31.204 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -344.913343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.913343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.315937 (E_RNA) where: Base-Base interactions energy: -239.978 where: short stacking energy: -95.373 Base-Backbone interact. energy: -0.263 local terms energy: -105.075165 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -30.266 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -340.821062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.821062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.171356 (E_RNA) where: Base-Base interactions energy: -234.805 where: short stacking energy: -98.901 Base-Backbone interact. energy: -0.117 local terms energy: -106.248822 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -29.554 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: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -316.922067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.922067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.990919 (E_RNA) where: Base-Base interactions energy: -219.463 where: short stacking energy: -97.775 Base-Backbone interact. energy: -0.248 local terms energy: -97.280375 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -28.606 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -308.620669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.620669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.070123 (E_RNA) where: Base-Base interactions energy: -211.972 where: short stacking energy: -95.115 Base-Backbone interact. energy: -0.829 local terms energy: -96.269067 where: bonds (distance) C4'-P energy: -12.250 bonds (distance) P-C4' energy: -13.774 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -27.109 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -387.408779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.408779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.665266 (E_RNA) where: Base-Base interactions energy: -256.870 where: short stacking energy: -119.069 Base-Backbone interact. energy: -0.474 local terms energy: -130.320972 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -33.608 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -381.941681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.941681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.977893 (E_RNA) where: Base-Base interactions energy: -260.900 where: short stacking energy: -115.395 Base-Backbone interact. energy: -0.199 local terms energy: -120.879323 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -32.937 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: 344 Temperature: 1.000000 Total energy: -380.472527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.472527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.633370 (E_RNA) where: Base-Base interactions energy: -252.723 where: short stacking energy: -114.619 Base-Backbone interact. energy: -0.116 local terms energy: -127.795000 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -34.390 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -365.868026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.868026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.015679 (E_RNA) where: Base-Base interactions energy: -249.219 where: short stacking energy: -114.151 Base-Backbone interact. energy: -0.001 local terms energy: -116.795767 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -32.664 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: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -359.325798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.325798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.700073 (E_RNA) where: Base-Base interactions energy: -239.795 where: short stacking energy: -106.151 Base-Backbone interact. energy: -0.040 local terms energy: -119.864912 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -360.850310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.850310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.145531 (E_RNA) where: Base-Base interactions energy: -243.022 where: short stacking energy: -103.975 Base-Backbone interact. energy: -0.909 local terms energy: -117.214431 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -31.143 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: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -351.495273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.495273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.621458 (E_RNA) where: Base-Base interactions energy: -237.679 where: short stacking energy: -109.371 Base-Backbone interact. energy: -0.016 local terms energy: -113.926182 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -33.516 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -338.550336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.550336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.994171 (E_RNA) where: Base-Base interactions energy: -229.431 where: short stacking energy: -103.448 Base-Backbone interact. energy: -0.001 local terms energy: -109.561863 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -32.312 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -322.164707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.164707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.622145 (E_RNA) where: Base-Base interactions energy: -220.248 where: short stacking energy: -92.401 Base-Backbone interact. energy: -0.165 local terms energy: -102.208690 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -25.792 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: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -320.778965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.778965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.213676 (E_RNA) where: Base-Base interactions energy: -226.111 where: short stacking energy: -101.662 Base-Backbone interact. energy: -0.316 local terms energy: -94.787045 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -14.143 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -36.388 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: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -385.922675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.922675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.025758 (E_RNA) where: Base-Base interactions energy: -264.758 where: short stacking energy: -123.257 Base-Backbone interact. energy: -0.006 local terms energy: -121.262354 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -32.819 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -382.428396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.428396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.696984 (E_RNA) where: Base-Base interactions energy: -253.298 where: short stacking energy: -117.170 Base-Backbone interact. energy: -0.615 local terms energy: -128.784530 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -376.704539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.704539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.118325 (E_RNA) where: Base-Base interactions energy: -261.729 where: short stacking energy: -114.923 Base-Backbone interact. energy: 1.112 local terms energy: -116.501107 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -34.500 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: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -359.434210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.434210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.653674 (E_RNA) where: Base-Base interactions energy: -245.466 where: short stacking energy: -111.629 Base-Backbone interact. energy: -0.777 local terms energy: -113.410985 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -31.668 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -366.007123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.007123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.311587 (E_RNA) where: Base-Base interactions energy: -256.687 where: short stacking energy: -111.077 Base-Backbone interact. energy: 0.337 local terms energy: -109.961824 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -11.729 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -34.412 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: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -361.120317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.120317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.199764 (E_RNA) where: Base-Base interactions energy: -253.831 where: short stacking energy: -108.833 Base-Backbone interact. energy: -0.827 local terms energy: -106.541378 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -30.220 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -351.842946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.842946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.026056 (E_RNA) where: Base-Base interactions energy: -236.997 where: short stacking energy: -104.085 Base-Backbone interact. energy: -0.171 local terms energy: -114.858108 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -33.768 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -339.570399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.570399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.685076 (E_RNA) where: Base-Base interactions energy: -236.035 where: short stacking energy: -101.511 Base-Backbone interact. energy: -0.437 local terms energy: -103.213526 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -14.111 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -30.671 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: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -337.259712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.259712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.701141 (E_RNA) where: Base-Base interactions energy: -231.655 where: short stacking energy: -97.588 Base-Backbone interact. energy: -0.001 local terms energy: -106.045038 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -31.285 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -335.408092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.408092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.537621 (E_RNA) where: Base-Base interactions energy: -224.372 where: short stacking energy: -93.896 Base-Backbone interact. energy: -0.177 local terms energy: -110.988602 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -30.929 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: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -393.760535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.760535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.928497 (E_RNA) where: Base-Base interactions energy: -268.027 where: short stacking energy: -116.463 Base-Backbone interact. energy: -0.028 local terms energy: -125.873192 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -392.896551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.896551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.986615 (E_RNA) where: Base-Base interactions energy: -266.544 where: short stacking energy: -121.568 Base-Backbone interact. energy: -0.315 local terms energy: -126.127243 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -377.031586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.031586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.097592 (E_RNA) where: Base-Base interactions energy: -258.098 where: short stacking energy: -117.185 Base-Backbone interact. energy: -0.019 local terms energy: -118.980630 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -35.587 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: 346 Temperature: 1.050000 Total energy: -362.748762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.748762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.886152 (E_RNA) where: Base-Base interactions energy: -246.391 where: short stacking energy: -111.270 Base-Backbone interact. energy: -0.155 local terms energy: -116.340503 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -32.265 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: 346 Temperature: 1.100000 Total energy: -371.186623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.186623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.561876 (E_RNA) where: Base-Base interactions energy: -258.484 where: short stacking energy: -120.677 Base-Backbone interact. energy: 0.096 local terms energy: -113.174411 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -359.636439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.636439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.999123 (E_RNA) where: Base-Base interactions energy: -243.614 where: short stacking energy: -103.680 Base-Backbone interact. energy: -0.663 local terms energy: -115.722431 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -352.653946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.653946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.780657 (E_RNA) where: Base-Base interactions energy: -241.443 where: short stacking energy: -101.774 Base-Backbone interact. energy: -0.354 local terms energy: -110.983348 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -29.003 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: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -350.800328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.800328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.254423 (E_RNA) where: Base-Base interactions energy: -234.721 where: short stacking energy: -108.325 Base-Backbone interact. energy: -0.253 local terms energy: -116.280928 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -32.571 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -329.122077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.122077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.415262 (E_RNA) where: Base-Base interactions energy: -219.677 where: short stacking energy: -94.069 Base-Backbone interact. energy: 0.371 local terms energy: -110.109104 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -339.166979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.166979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.952984 (E_RNA) where: Base-Base interactions energy: -228.083 where: short stacking energy: -107.317 Base-Backbone interact. energy: -0.053 local terms energy: -111.816895 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -30.614 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -391.050559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.050559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.329781 (E_RNA) where: Base-Base interactions energy: -266.003 where: short stacking energy: -123.108 Base-Backbone interact. energy: -0.001 local terms energy: -125.325505 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -393.133424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.133424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.177408 (E_RNA) where: Base-Base interactions energy: -274.042 where: short stacking energy: -122.611 Base-Backbone interact. energy: -0.289 local terms energy: -118.845849 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -381.114137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.114137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.353611 (E_RNA) where: Base-Base interactions energy: -266.843 where: short stacking energy: -124.744 Base-Backbone interact. energy: -0.575 local terms energy: -113.935092 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -370.127096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.127096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.340494 (E_RNA) where: Base-Base interactions energy: -253.446 where: short stacking energy: -107.717 Base-Backbone interact. energy: -0.490 local terms energy: -116.404532 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -31.953 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: 347 Temperature: 1.100000 Total energy: -357.509091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.509091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.752628 (E_RNA) where: Base-Base interactions energy: -242.598 where: short stacking energy: -110.487 Base-Backbone interact. energy: -0.304 local terms energy: -114.850856 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -31.413 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: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -361.943680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.943680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.174069 (E_RNA) where: Base-Base interactions energy: -252.323 where: short stacking energy: -112.943 Base-Backbone interact. energy: -0.001 local terms energy: -109.850590 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -33.954 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: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -336.682652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.682652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.816022 (E_RNA) where: Base-Base interactions energy: -246.076 where: short stacking energy: -109.040 Base-Backbone interact. energy: -0.130 local terms energy: -90.610006 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -13.471 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -31.638 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -358.201829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.201829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.329365 (E_RNA) where: Base-Base interactions energy: -242.227 where: short stacking energy: -107.457 Base-Backbone interact. energy: -0.003 local terms energy: -116.099118 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -337.218850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.218850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.442560 (E_RNA) where: Base-Base interactions energy: -225.453 where: short stacking energy: -99.063 Base-Backbone interact. energy: -0.018 local terms energy: -111.971941 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -32.548 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -346.427617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.427617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.832139 (E_RNA) where: Base-Base interactions energy: -236.033 where: short stacking energy: -108.180 Base-Backbone interact. energy: -0.669 local terms energy: -110.130934 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -384.936322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.936322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.289445 (E_RNA) where: Base-Base interactions energy: -262.465 where: short stacking energy: -110.761 Base-Backbone interact. energy: -0.111 local terms energy: -122.713511 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -394.018798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.018798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.191008 (E_RNA) where: Base-Base interactions energy: -269.095 where: short stacking energy: -114.227 Base-Backbone interact. energy: -0.172 local terms energy: -124.923839 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -37.913 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -379.792236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.792236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.041417 (E_RNA) where: Base-Base interactions energy: -259.809 where: short stacking energy: -117.921 Base-Backbone interact. energy: -0.001 local terms energy: -120.231530 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -36.079 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: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -361.632256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.632256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.750674 (E_RNA) where: Base-Base interactions energy: -249.137 where: short stacking energy: -113.257 Base-Backbone interact. energy: -0.168 local terms energy: -112.445411 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -33.917 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: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -375.735865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.735865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.903228 (E_RNA) where: Base-Base interactions energy: -248.929 where: short stacking energy: -113.678 Base-Backbone interact. energy: -0.013 local terms energy: -126.961544 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -37.019 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: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -347.916722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.916722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.148663 (E_RNA) where: Base-Base interactions energy: -236.033 where: short stacking energy: -100.446 Base-Backbone interact. energy: -0.002 local terms energy: -112.113997 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -30.762 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: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -350.263602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.263602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.728925 (E_RNA) where: Base-Base interactions energy: -235.140 where: short stacking energy: -107.762 Base-Backbone interact. energy: -0.011 local terms energy: -115.578314 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -7.895 tors. eta vs tors. theta energy: -34.340 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: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -346.548674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.548674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.208311 (E_RNA) where: Base-Base interactions energy: -232.624 where: short stacking energy: -105.975 Base-Backbone interact. energy: -0.323 local terms energy: -114.261505 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -33.981 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: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -328.044516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.044516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.438809 (E_RNA) where: Base-Base interactions energy: -228.861 where: short stacking energy: -92.073 Base-Backbone interact. energy: 2.536 local terms energy: -102.113073 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -31.923 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -327.187033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.187033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.497440 (E_RNA) where: Base-Base interactions energy: -217.959 where: short stacking energy: -103.224 Base-Backbone interact. energy: -0.457 local terms energy: -109.081302 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -28.741 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: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -388.579434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.579434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.870667 (E_RNA) where: Base-Base interactions energy: -268.137 where: short stacking energy: -123.525 Base-Backbone interact. energy: -0.895 local terms energy: -119.838435 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -36.821 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: 349 Temperature: 0.950000 Total energy: -385.683066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.683066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.838359 (E_RNA) where: Base-Base interactions energy: -266.096 where: short stacking energy: -116.333 Base-Backbone interact. energy: -0.035 local terms energy: -119.707087 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -37.062 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -377.252535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.252535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.479922 (E_RNA) where: Base-Base interactions energy: -252.689 where: short stacking energy: -116.246 Base-Backbone interact. energy: -0.030 local terms energy: -124.761567 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -35.057 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: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -367.102026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.102026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.368884 (E_RNA) where: Base-Base interactions energy: -251.215 where: short stacking energy: -114.426 Base-Backbone interact. energy: -0.008 local terms energy: -116.145662 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -35.995 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: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -361.808513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.808513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.991717 (E_RNA) where: Base-Base interactions energy: -238.497 where: short stacking energy: -101.766 Base-Backbone interact. energy: -0.513 local terms energy: -122.981669 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -31.020 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -356.377010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.377010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.631022 (E_RNA) where: Base-Base interactions energy: -241.413 where: short stacking energy: -106.426 Base-Backbone interact. energy: -0.035 local terms energy: -115.182929 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -31.388 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -354.040116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.040116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.216201 (E_RNA) where: Base-Base interactions energy: -240.754 where: short stacking energy: -109.844 Base-Backbone interact. energy: -0.077 local terms energy: -113.385338 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -30.950 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: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -337.728735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.728735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.940572 (E_RNA) where: Base-Base interactions energy: -226.948 where: short stacking energy: -98.761 Base-Backbone interact. energy: -0.045 local terms energy: -110.947430 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -27.922 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -319.435392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.435392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.954573 (E_RNA) where: Base-Base interactions energy: -212.382 where: short stacking energy: -84.446 Base-Backbone interact. energy: 0.161 local terms energy: -107.733620 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -31.826 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: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -329.357720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.357720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.548430 (E_RNA) where: Base-Base interactions energy: -231.413 where: short stacking energy: -101.114 Base-Backbone interact. energy: -0.533 local terms energy: -97.602978 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -30.860 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -403.776791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.776791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.072707 (E_RNA) where: Base-Base interactions energy: -268.769 where: short stacking energy: -125.209 Base-Backbone interact. energy: -1.423 local terms energy: -133.880421 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -37.079 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: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -392.726989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.726989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.552987 (E_RNA) where: Base-Base interactions energy: -272.442 where: short stacking energy: -121.673 Base-Backbone interact. energy: -0.103 local terms energy: -121.008343 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -34.422 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: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -369.973366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.973366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.309985 (E_RNA) where: Base-Base interactions energy: -248.529 where: short stacking energy: -107.756 Base-Backbone interact. energy: -0.171 local terms energy: -121.609975 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -375.989121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.989121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.118986 (E_RNA) where: Base-Base interactions energy: -259.391 where: short stacking energy: -114.284 Base-Backbone interact. energy: -0.632 local terms energy: -116.096378 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -35.563 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: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -365.587819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.587819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.865001 (E_RNA) where: Base-Base interactions energy: -254.970 where: short stacking energy: -107.574 Base-Backbone interact. energy: -0.137 local terms energy: -110.757916 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -32.759 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: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -354.825651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.825651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.192429 (E_RNA) where: Base-Base interactions energy: -245.570 where: short stacking energy: -109.957 Base-Backbone interact. energy: -0.703 local terms energy: -108.919540 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -29.160 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: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -355.221195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.221195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.344987 (E_RNA) where: Base-Base interactions energy: -246.186 where: short stacking energy: -116.691 Base-Backbone interact. energy: -0.219 local terms energy: -108.940311 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -34.874 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -342.061367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.061367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.061367 (E_RNA) where: Base-Base interactions energy: -232.103 where: short stacking energy: -102.003 Base-Backbone interact. energy: -0.051 local terms energy: -109.907467 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -30.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -327.401708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.401708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.009423 (E_RNA) where: Base-Base interactions energy: -227.789 where: short stacking energy: -96.439 Base-Backbone interact. energy: -1.468 local terms energy: -98.751859 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -27.254 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: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -330.860308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.860308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.693865 (E_RNA) where: Base-Base interactions energy: -230.556 where: short stacking energy: -101.125 Base-Backbone interact. energy: -0.135 local terms energy: -101.002488 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -31.617 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -395.625547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.625547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.827732 (E_RNA) where: Base-Base interactions energy: -268.904 where: short stacking energy: -119.226 Base-Backbone interact. energy: -0.348 local terms energy: -126.575978 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -38.800 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: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -385.445976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.445976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.589763 (E_RNA) where: Base-Base interactions energy: -267.777 where: short stacking energy: -114.736 Base-Backbone interact. energy: -0.257 local terms energy: -117.555974 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -35.522 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -368.049332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.049332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.385482 (E_RNA) where: Base-Base interactions energy: -249.203 where: short stacking energy: -112.053 Base-Backbone interact. energy: -0.600 local terms energy: -118.582345 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -30.415 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: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -372.377911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.377911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.550180 (E_RNA) where: Base-Base interactions energy: -249.377 where: short stacking energy: -116.178 Base-Backbone interact. energy: -0.090 local terms energy: -123.082795 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -34.925 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: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -368.644535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.644535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.711193 (E_RNA) where: Base-Base interactions energy: -241.437 where: short stacking energy: -108.272 Base-Backbone interact. energy: -0.638 local terms energy: -126.636377 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -32.493 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: 351 Temperature: 1.150000 Total energy: -354.707299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.707299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.835279 (E_RNA) where: Base-Base interactions energy: -249.372 where: short stacking energy: -117.283 Base-Backbone interact. energy: 0.893 local terms energy: -106.355911 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -31.179 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -343.777301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.777301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.997018 (E_RNA) where: Base-Base interactions energy: -227.563 where: short stacking energy: -98.392 Base-Backbone interact. energy: -0.092 local terms energy: -116.342674 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -32.840 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: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -338.465151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.465151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.812735 (E_RNA) where: Base-Base interactions energy: -231.769 where: short stacking energy: -92.060 Base-Backbone interact. energy: -0.326 local terms energy: -106.717439 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -31.607 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: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -314.463721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.463721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.018595 (E_RNA) where: Base-Base interactions energy: -215.322 where: short stacking energy: -89.284 Base-Backbone interact. energy: 0.601 local terms energy: -100.298075 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -25.172 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: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -331.908871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.908871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.085737 (E_RNA) where: Base-Base interactions energy: -224.944 where: short stacking energy: -93.867 Base-Backbone interact. energy: -0.601 local terms energy: -106.541361 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -14.143 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -30.947 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -397.026504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.026504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.226693 (E_RNA) where: Base-Base interactions energy: -275.064 where: short stacking energy: -123.874 Base-Backbone interact. energy: -2.110 local terms energy: -120.052619 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -35.820 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: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -373.209557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.209557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.398791 (E_RNA) where: Base-Base interactions energy: -256.165 where: short stacking energy: -111.871 Base-Backbone interact. energy: -0.016 local terms energy: -117.217843 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -32.384 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -384.633820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.633820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.693925 (E_RNA) where: Base-Base interactions energy: -270.388 where: short stacking energy: -116.723 Base-Backbone interact. energy: -0.007 local terms energy: -114.298552 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -35.240 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: 352 Temperature: 1.050000 Total energy: -369.873072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.873072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.576473 (E_RNA) where: Base-Base interactions energy: -250.792 where: short stacking energy: -114.989 Base-Backbone interact. energy: -0.001 local terms energy: -119.783717 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -36.130 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: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -363.959047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.959047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.181236 (E_RNA) where: Base-Base interactions energy: -246.030 where: short stacking energy: -113.730 Base-Backbone interact. energy: -0.008 local terms energy: -118.143668 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -31.408 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -362.081739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.081739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.294945 (E_RNA) where: Base-Base interactions energy: -244.734 where: short stacking energy: -113.622 Base-Backbone interact. energy: -0.007 local terms energy: -117.553818 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -34.246 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -350.782107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.782107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.792039 (E_RNA) where: Base-Base interactions energy: -237.368 where: short stacking energy: -96.244 Base-Backbone interact. energy: -0.024 local terms energy: -113.400531 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -33.088 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -338.670905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.670905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.763528 (E_RNA) where: Base-Base interactions energy: -233.721 where: short stacking energy: -103.597 Base-Backbone interact. energy: -0.886 local terms energy: -104.156493 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -28.631 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -325.575855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.575855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.739997 (E_RNA) where: Base-Base interactions energy: -222.605 where: short stacking energy: -97.416 Base-Backbone interact. energy: -0.286 local terms energy: -102.848713 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -34.748 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: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -317.145297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.145297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.734338 (E_RNA) where: Base-Base interactions energy: -215.509 where: short stacking energy: -92.318 Base-Backbone interact. energy: -0.016 local terms energy: -102.209622 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -25.091 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -392.470630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.470630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.874443 (E_RNA) where: Base-Base interactions energy: -269.527 where: short stacking energy: -123.640 Base-Backbone interact. energy: -0.004 local terms energy: -123.343616 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -37.943 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: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -385.419158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.419158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.475013 (E_RNA) where: Base-Base interactions energy: -264.941 where: short stacking energy: -109.250 Base-Backbone interact. energy: -0.358 local terms energy: -120.175805 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -376.755955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.755955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.908634 (E_RNA) where: Base-Base interactions energy: -251.263 where: short stacking energy: -104.240 Base-Backbone interact. energy: -0.249 local terms energy: -125.396929 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -32.866 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -360.623473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.623473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.702347 (E_RNA) where: Base-Base interactions energy: -246.284 where: short stacking energy: -110.659 Base-Backbone interact. energy: -0.109 local terms energy: -114.309413 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -36.261 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: 353 Temperature: 1.100000 Total energy: -354.423253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.423253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.537332 (E_RNA) where: Base-Base interactions energy: -240.281 where: short stacking energy: -102.006 Base-Backbone interact. energy: -0.030 local terms energy: -114.226961 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -32.112 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: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -346.107203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.107203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.349331 (E_RNA) where: Base-Base interactions energy: -227.676 where: short stacking energy: -102.248 Base-Backbone interact. energy: -0.590 local terms energy: -118.083409 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -31.059 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: 353 Temperature: 1.200000 Total energy: -361.330238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.330238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.101655 (E_RNA) where: Base-Base interactions energy: -248.984 where: short stacking energy: -108.516 Base-Backbone interact. energy: -0.486 local terms energy: -112.632183 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -34.454 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -329.354601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.354601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.368414 (E_RNA) where: Base-Base interactions energy: -221.017 where: short stacking energy: -95.962 Base-Backbone interact. energy: -0.063 local terms energy: -108.288034 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -26.815 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -332.447164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.447164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.677935 (E_RNA) where: Base-Base interactions energy: -234.929 where: short stacking energy: -102.149 Base-Backbone interact. energy: -0.092 local terms energy: -97.656764 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -7.766 tors. eta vs tors. theta energy: -32.299 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -284.924807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.924807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.152923 (E_RNA) where: Base-Base interactions energy: -193.183 where: short stacking energy: -71.119 Base-Backbone interact. energy: -0.196 local terms energy: -91.773920 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -23.081 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -399.556913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.556913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.735187 (E_RNA) where: Base-Base interactions energy: -269.910 where: short stacking energy: -124.784 Base-Backbone interact. energy: -0.221 local terms energy: -129.604076 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -386.848684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.848684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.082064 (E_RNA) where: Base-Base interactions energy: -260.708 where: short stacking energy: -116.802 Base-Backbone interact. energy: -0.160 local terms energy: -126.214193 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -37.116 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: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -372.409098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.409098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.536898 (E_RNA) where: Base-Base interactions energy: -253.438 where: short stacking energy: -105.430 Base-Backbone interact. energy: 1.744 local terms energy: -120.842995 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -35.092 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -375.646571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.646571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.649670 (E_RNA) where: Base-Base interactions energy: -252.118 where: short stacking energy: -116.470 Base-Backbone interact. energy: -0.646 local terms energy: -122.885514 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -363.229412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.229412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.387637 (E_RNA) where: Base-Base interactions energy: -249.216 where: short stacking energy: -109.892 Base-Backbone interact. energy: -0.201 local terms energy: -113.970768 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -31.068 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -346.427624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.427624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.674262 (E_RNA) where: Base-Base interactions energy: -246.362 where: short stacking energy: -115.585 Base-Backbone interact. energy: -0.463 local terms energy: -99.849136 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -7.955 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -34.912 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: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -339.426325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.426325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.570774 (E_RNA) where: Base-Base interactions energy: -239.270 where: short stacking energy: -104.169 Base-Backbone interact. energy: -0.135 local terms energy: -100.166042 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -34.926 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: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -345.955408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.955408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.200151 (E_RNA) where: Base-Base interactions energy: -235.393 where: short stacking energy: -102.185 Base-Backbone interact. energy: -0.314 local terms energy: -110.493273 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -29.876 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -331.930537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.930537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.206954 (E_RNA) where: Base-Base interactions energy: -225.728 where: short stacking energy: -97.138 Base-Backbone interact. energy: -1.685 local terms energy: -104.793579 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -30.056 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -327.137958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.137958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.497859 (E_RNA) where: Base-Base interactions energy: -225.685 where: short stacking energy: -99.563 Base-Backbone interact. energy: -0.627 local terms energy: -101.185994 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -28.248 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: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -400.191314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.191314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.213763 (E_RNA) where: Base-Base interactions energy: -271.491 where: short stacking energy: -126.393 Base-Backbone interact. energy: -0.002 local terms energy: -128.720720 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -380.893557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.893557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.121570 (E_RNA) where: Base-Base interactions energy: -256.166 where: short stacking energy: -115.651 Base-Backbone interact. energy: -0.141 local terms energy: -124.814763 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -33.078 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: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -369.735251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.735251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.830888 (E_RNA) where: Base-Base interactions energy: -252.974 where: short stacking energy: -114.222 Base-Backbone interact. energy: -0.002 local terms energy: -116.855290 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -377.793629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.793629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.059264 (E_RNA) where: Base-Base interactions energy: -254.187 where: short stacking energy: -119.800 Base-Backbone interact. energy: -0.017 local terms energy: -123.855607 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -377.628009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.628009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.799455 (E_RNA) where: Base-Base interactions energy: -256.853 where: short stacking energy: -120.242 Base-Backbone interact. energy: -0.555 local terms energy: -120.391046 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -34.695 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: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -351.216938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.216938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.363621 (E_RNA) where: Base-Base interactions energy: -236.048 where: short stacking energy: -108.963 Base-Backbone interact. energy: -0.291 local terms energy: -115.024714 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -32.914 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: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -344.575791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.575791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.719150 (E_RNA) where: Base-Base interactions energy: -236.144 where: short stacking energy: -109.799 Base-Backbone interact. energy: -0.761 local terms energy: -107.814307 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -32.190 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -337.775974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.775974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.962031 (E_RNA) where: Base-Base interactions energy: -231.601 where: short stacking energy: -105.241 Base-Backbone interact. energy: -0.046 local terms energy: -106.315388 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -32.386 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: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -342.881672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.881672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.996048 (E_RNA) where: Base-Base interactions energy: -240.858 where: short stacking energy: -109.574 Base-Backbone interact. energy: -0.604 local terms energy: -101.533618 where: bonds (distance) C4'-P energy: -9.868 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -33.140 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -327.637712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.637712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.783698 (E_RNA) where: Base-Base interactions energy: -229.921 where: short stacking energy: -106.065 Base-Backbone interact. energy: -0.117 local terms energy: -97.745730 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -394.910172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.910172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.158308 (E_RNA) where: Base-Base interactions energy: -265.006 where: short stacking energy: -121.430 Base-Backbone interact. energy: -0.003 local terms energy: -130.149217 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -388.254892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.254892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.728554 (E_RNA) where: Base-Base interactions energy: -259.921 where: short stacking energy: -122.862 Base-Backbone interact. energy: -0.003 local terms energy: -128.804326 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -374.530956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.530956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.740505 (E_RNA) where: Base-Base interactions energy: -253.318 where: short stacking energy: -112.865 Base-Backbone interact. energy: -0.003 local terms energy: -121.419099 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -34.393 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: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -371.600173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.600173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.033151 (E_RNA) where: Base-Base interactions energy: -264.649 where: short stacking energy: -119.176 Base-Backbone interact. energy: 0.993 local terms energy: -108.376884 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -8.754 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -32.623 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -366.962668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.962668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.554641 (E_RNA) where: Base-Base interactions energy: -243.929 where: short stacking energy: -101.981 Base-Backbone interact. energy: -0.711 local terms energy: -122.913754 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -37.042 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: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -356.764787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.764787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.421328 (E_RNA) where: Base-Base interactions energy: -235.331 where: short stacking energy: -104.939 Base-Backbone interact. energy: -0.053 local terms energy: -122.036914 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -359.556749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.556749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.038884 (E_RNA) where: Base-Base interactions energy: -242.730 where: short stacking energy: -109.078 Base-Backbone interact. energy: -0.429 local terms energy: -116.879746 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -36.024 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: 356 Temperature: 1.250000 Total energy: -325.500843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.500843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.859903 (E_RNA) where: Base-Base interactions energy: -224.274 where: short stacking energy: -92.643 Base-Backbone interact. energy: -0.686 local terms energy: -100.899558 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -30.427 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -337.389542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.389542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.936251 (E_RNA) where: Base-Base interactions energy: -227.382 where: short stacking energy: -102.652 Base-Backbone interact. energy: -0.593 local terms energy: -109.961617 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -35.229 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -313.438124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.438124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.676379 (E_RNA) where: Base-Base interactions energy: -218.192 where: short stacking energy: -88.035 Base-Backbone interact. energy: -0.059 local terms energy: -95.424983 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -23.132 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: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -396.713695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.713695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.753641 (E_RNA) where: Base-Base interactions energy: -270.292 where: short stacking energy: -124.621 Base-Backbone interact. energy: -0.954 local terms energy: -125.507770 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -385.964618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.964618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.024417 (E_RNA) where: Base-Base interactions energy: -258.872 where: short stacking energy: -116.348 Base-Backbone interact. energy: -0.240 local terms energy: -126.912401 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -37.768 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: 357 Temperature: 1.000000 Total energy: -383.003340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.003340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.172071 (E_RNA) where: Base-Base interactions energy: -253.716 where: short stacking energy: -122.723 Base-Backbone interact. energy: -0.240 local terms energy: -129.215330 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -39.198 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: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -368.894506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.894506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.115765 (E_RNA) where: Base-Base interactions energy: -255.888 where: short stacking energy: -119.060 Base-Backbone interact. energy: -0.041 local terms energy: -113.186210 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -33.303 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -363.120071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.120071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.202753 (E_RNA) where: Base-Base interactions energy: -248.264 where: short stacking energy: -109.250 Base-Backbone interact. energy: -0.624 local terms energy: -114.314632 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -357.067492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.067492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.201613 (E_RNA) where: Base-Base interactions energy: -236.764 where: short stacking energy: -102.432 Base-Backbone interact. energy: -0.375 local terms energy: -120.061851 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -34.722 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: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -348.957289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.957289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.021366 (E_RNA) where: Base-Base interactions energy: -235.855 where: short stacking energy: -104.537 Base-Backbone interact. energy: -0.415 local terms energy: -112.751456 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -32.740 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -346.342225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.342225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.502763 (E_RNA) where: Base-Base interactions energy: -239.592 where: short stacking energy: -109.655 Base-Backbone interact. energy: 0.284 local terms energy: -107.194472 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -35.291 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: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -319.028653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.028653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.346146 (E_RNA) where: Base-Base interactions energy: -230.347 where: short stacking energy: -99.018 Base-Backbone interact. energy: -1.077 local terms energy: -87.921554 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -10.460 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -28.644 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: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -329.427938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.427938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.743610 (E_RNA) where: Base-Base interactions energy: -228.944 where: short stacking energy: -96.175 Base-Backbone interact. energy: -0.117 local terms energy: -100.683352 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -27.202 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -395.464650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.464650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.561488 (E_RNA) where: Base-Base interactions energy: -266.991 where: short stacking energy: -114.479 Base-Backbone interact. energy: -0.008 local terms energy: -128.562482 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -37.059 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: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -384.188957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.188957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.354862 (E_RNA) where: Base-Base interactions energy: -259.771 where: short stacking energy: -114.971 Base-Backbone interact. energy: -0.001 local terms energy: -124.582571 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -377.878778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.878778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.959305 (E_RNA) where: Base-Base interactions energy: -266.501 where: short stacking energy: -108.564 Base-Backbone interact. energy: -0.116 local terms energy: -111.341874 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -31.283 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: 358 Temperature: 1.050000 Total energy: -377.446113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.446113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.517841 (E_RNA) where: Base-Base interactions energy: -255.990 where: short stacking energy: -111.025 Base-Backbone interact. energy: -0.097 local terms energy: -121.430941 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -363.361906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.361906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.617216 (E_RNA) where: Base-Base interactions energy: -244.753 where: short stacking energy: -108.051 Base-Backbone interact. energy: -1.426 local terms energy: -117.438696 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -32.529 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -363.677371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.677371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.740765 (E_RNA) where: Base-Base interactions energy: -250.172 where: short stacking energy: -115.611 Base-Backbone interact. energy: -0.743 local terms energy: -112.825619 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -352.675916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.675916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.763115 (E_RNA) where: Base-Base interactions energy: -254.912 where: short stacking energy: -108.536 Base-Backbone interact. energy: -0.380 local terms energy: -97.471675 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -11.819 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -32.687 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -327.942520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.942520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.840364 (E_RNA) where: Base-Base interactions energy: -230.757 where: short stacking energy: -107.683 Base-Backbone interact. energy: 1.064 local terms energy: -99.147859 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -29.137 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -354.344249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.344249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.491166 (E_RNA) where: Base-Base interactions energy: -238.869 where: short stacking energy: -109.637 Base-Backbone interact. energy: -1.176 local terms energy: -114.446170 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -323.064768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.064768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.518923 (E_RNA) where: Base-Base interactions energy: -227.170 where: short stacking energy: -100.836 Base-Backbone interact. energy: -0.078 local terms energy: -96.270899 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -30.405 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -398.081866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.081866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.211175 (E_RNA) where: Base-Base interactions energy: -266.322 where: short stacking energy: -121.323 Base-Backbone interact. energy: -0.091 local terms energy: -131.798590 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -38.118 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: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -392.529004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.529004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.704457 (E_RNA) where: Base-Base interactions energy: -271.664 where: short stacking energy: -126.981 Base-Backbone interact. energy: -0.280 local terms energy: -120.760971 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -363.890421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.890421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.036313 (E_RNA) where: Base-Base interactions energy: -245.266 where: short stacking energy: -111.088 Base-Backbone interact. energy: -0.018 local terms energy: -118.752138 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -30.955 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -369.194101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.194101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.429200 (E_RNA) where: Base-Base interactions energy: -254.977 where: short stacking energy: -108.567 Base-Backbone interact. energy: -0.810 local terms energy: -113.642105 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -34.581 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: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -359.703591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.703591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.760095 (E_RNA) where: Base-Base interactions energy: -254.288 where: short stacking energy: -110.724 Base-Backbone interact. energy: -0.174 local terms energy: -105.298195 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -31.661 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -358.808274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.808274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.143389 (E_RNA) where: Base-Base interactions energy: -243.116 where: short stacking energy: -104.579 Base-Backbone interact. energy: -1.421 local terms energy: -114.606054 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -30.832 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: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -341.993685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.993685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.267625 (E_RNA) where: Base-Base interactions energy: -231.983 where: short stacking energy: -103.249 Base-Backbone interact. energy: -0.084 local terms energy: -110.200712 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -12.377 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -33.980 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -339.004519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.004519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.213482 (E_RNA) where: Base-Base interactions energy: -230.761 where: short stacking energy: -103.011 Base-Backbone interact. energy: -0.571 local terms energy: -107.881362 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -31.224 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: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -320.012581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.012581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.196467 (E_RNA) where: Base-Base interactions energy: -216.438 where: short stacking energy: -90.240 Base-Backbone interact. energy: 0.492 local terms energy: -104.250191 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -28.132 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: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -326.578842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.578842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.911037 (E_RNA) where: Base-Base interactions energy: -220.041 where: short stacking energy: -104.604 Base-Backbone interact. energy: -0.906 local terms energy: -105.963154 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -30.151 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -397.488961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.488961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.534893 (E_RNA) where: Base-Base interactions energy: -278.599 where: short stacking energy: -122.148 Base-Backbone interact. energy: -0.059 local terms energy: -118.877457 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -379.790985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.790985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.865403 (E_RNA) where: Base-Base interactions energy: -256.979 where: short stacking energy: -120.199 Base-Backbone interact. energy: -0.003 local terms energy: -122.882463 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -37.041 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: 360 Temperature: 1.000000 Total energy: -370.938100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.938100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.039406 (E_RNA) where: Base-Base interactions energy: -252.130 where: short stacking energy: -111.285 Base-Backbone interact. energy: -1.431 local terms energy: -117.478669 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -32.416 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: 360 Temperature: 1.050000 Total energy: -363.825438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.825438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.117279 (E_RNA) where: Base-Base interactions energy: -245.305 where: short stacking energy: -112.618 Base-Backbone interact. energy: -0.008 local terms energy: -118.804087 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -362.186300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.186300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.497946 (E_RNA) where: Base-Base interactions energy: -244.924 where: short stacking energy: -110.636 Base-Backbone interact. energy: 0.687 local terms energy: -118.261076 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -34.508 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -356.138497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.138497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.314443 (E_RNA) where: Base-Base interactions energy: -247.373 where: short stacking energy: -113.193 Base-Backbone interact. energy: -0.003 local terms energy: -108.939107 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -31.927 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: 360 Temperature: 1.200000 Total energy: -348.118862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.118862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.347339 (E_RNA) where: Base-Base interactions energy: -243.558 where: short stacking energy: -109.167 Base-Backbone interact. energy: -0.180 local terms energy: -104.608615 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -334.383210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.383210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.741904 (E_RNA) where: Base-Base interactions energy: -227.974 where: short stacking energy: -91.779 Base-Backbone interact. energy: -0.043 local terms energy: -106.725068 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -26.945 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -326.498445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.498445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.855643 (E_RNA) where: Base-Base interactions energy: -223.914 where: short stacking energy: -97.691 Base-Backbone interact. energy: -0.411 local terms energy: -102.530486 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -27.846 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -330.237390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.237390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.513105 (E_RNA) where: Base-Base interactions energy: -233.567 where: short stacking energy: -99.870 Base-Backbone interact. energy: -0.017 local terms energy: -96.928577 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -26.019 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -395.773699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.773699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.856257 (E_RNA) where: Base-Base interactions energy: -273.365 where: short stacking energy: -121.630 Base-Backbone interact. energy: 0.700 local terms energy: -123.191615 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -36.139 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: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -379.929536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.929536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.940699 (E_RNA) where: Base-Base interactions energy: -252.321 where: short stacking energy: -105.175 Base-Backbone interact. energy: -0.073 local terms energy: -127.546963 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -33.717 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: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -371.889039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.889039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.011362 (E_RNA) where: Base-Base interactions energy: -253.372 where: short stacking energy: -115.649 Base-Backbone interact. energy: -0.004 local terms energy: -118.635593 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -33.563 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: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -372.053532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.053532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.156043 (E_RNA) where: Base-Base interactions energy: -251.265 where: short stacking energy: -115.429 Base-Backbone interact. energy: 0.303 local terms energy: -121.193372 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -34.389 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: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -375.221334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.221334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.266613 (E_RNA) where: Base-Base interactions energy: -263.490 where: short stacking energy: -114.359 Base-Backbone interact. energy: 2.043 local terms energy: -113.819171 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -31.812 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: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -362.630617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.630617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.718020 (E_RNA) where: Base-Base interactions energy: -238.237 where: short stacking energy: -105.971 Base-Backbone interact. energy: -0.002 local terms energy: -124.479494 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -342.017595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.017595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.194457 (E_RNA) where: Base-Base interactions energy: -233.917 where: short stacking energy: -108.298 Base-Backbone interact. energy: -0.877 local terms energy: -108.400643 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -12.358 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -36.175 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -346.968050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.968050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.995664 (E_RNA) where: Base-Base interactions energy: -236.639 where: short stacking energy: -99.389 Base-Backbone interact. energy: -0.548 local terms energy: -109.808513 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -28.258 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -330.546020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.546020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.577272 (E_RNA) where: Base-Base interactions energy: -220.603 where: short stacking energy: -90.831 Base-Backbone interact. energy: -0.010 local terms energy: -109.964671 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -30.734 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -321.056012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.056012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.455537 (E_RNA) where: Base-Base interactions energy: -211.246 where: short stacking energy: -89.857 Base-Backbone interact. energy: -0.400 local terms energy: -109.809283 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -30.146 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -393.419980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.419980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.505504 (E_RNA) where: Base-Base interactions energy: -266.649 where: short stacking energy: -117.337 Base-Backbone interact. energy: -0.056 local terms energy: -126.800624 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -35.401 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: 362 Temperature: 0.950000 Total energy: -384.934265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.934265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.166967 (E_RNA) where: Base-Base interactions energy: -260.208 where: short stacking energy: -114.625 Base-Backbone interact. energy: -0.111 local terms energy: -124.847892 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -37.151 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: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -373.187621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.187621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.318869 (E_RNA) where: Base-Base interactions energy: -259.785 where: short stacking energy: -109.034 Base-Backbone interact. energy: -0.122 local terms energy: -113.412430 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -32.597 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -366.444754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.444754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.204216 (E_RNA) where: Base-Base interactions energy: -244.104 where: short stacking energy: -115.871 Base-Backbone interact. energy: 0.179 local terms energy: -123.278796 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -31.905 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: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -371.291055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.291055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.374526 (E_RNA) where: Base-Base interactions energy: -252.691 where: short stacking energy: -114.202 Base-Backbone interact. energy: -0.001 local terms energy: -118.681912 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -33.521 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -354.993282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.993282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.178626 (E_RNA) where: Base-Base interactions energy: -247.066 where: short stacking energy: -114.706 Base-Backbone interact. energy: -0.217 local terms energy: -107.894810 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -32.469 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: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -342.640267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.640267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.060061 (E_RNA) where: Base-Base interactions energy: -239.892 where: short stacking energy: -107.836 Base-Backbone interact. energy: 0.754 local terms energy: -103.921899 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -338.828011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.828011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.964032 (E_RNA) where: Base-Base interactions energy: -235.979 where: short stacking energy: -97.572 Base-Backbone interact. energy: 0.256 local terms energy: -103.240401 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -32.301 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -326.527399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.527399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.689475 (E_RNA) where: Base-Base interactions energy: -233.141 where: short stacking energy: -107.721 Base-Backbone interact. energy: -0.242 local terms energy: -93.306800 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -31.216 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -337.735970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.735970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.070482 (E_RNA) where: Base-Base interactions energy: -227.350 where: short stacking energy: -103.811 Base-Backbone interact. energy: -0.047 local terms energy: -110.674117 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -36.573 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: 363 Temperature: 0.900000 Total energy: -394.398916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.398916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.534505 (E_RNA) where: Base-Base interactions energy: -267.352 where: short stacking energy: -117.278 Base-Backbone interact. energy: -0.329 local terms energy: -126.853515 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -38.148 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: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -391.052614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.052614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.378878 (E_RNA) where: Base-Base interactions energy: -268.775 where: short stacking energy: -118.963 Base-Backbone interact. energy: -0.017 local terms energy: -122.586844 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -33.763 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -383.432128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.432128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.486267 (E_RNA) where: Base-Base interactions energy: -249.371 where: short stacking energy: -113.016 Base-Backbone interact. energy: -0.602 local terms energy: -133.513043 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -36.596 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: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -371.265220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.265220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.556205 (E_RNA) where: Base-Base interactions energy: -255.132 where: short stacking energy: -112.464 Base-Backbone interact. energy: -0.037 local terms energy: -116.387524 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -31.000 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -370.876866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.876866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.054591 (E_RNA) where: Base-Base interactions energy: -263.986 where: short stacking energy: -121.126 Base-Backbone interact. energy: -0.008 local terms energy: -107.060768 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -14.400 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -36.343 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -356.753612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.753612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.945492 (E_RNA) where: Base-Base interactions energy: -241.388 where: short stacking energy: -101.802 Base-Backbone interact. energy: -0.003 local terms energy: -115.553703 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -33.354 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: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -353.610841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.610841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.958972 (E_RNA) where: Base-Base interactions energy: -235.512 where: short stacking energy: -103.189 Base-Backbone interact. energy: -0.527 local terms energy: -117.919662 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -332.886232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.886232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.169046 (E_RNA) where: Base-Base interactions energy: -226.334 where: short stacking energy: -100.666 Base-Backbone interact. energy: -0.238 local terms energy: -106.596608 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -29.299 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -327.422424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.422424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.065175 (E_RNA) where: Base-Base interactions energy: -227.294 where: short stacking energy: -105.087 Base-Backbone interact. energy: -0.146 local terms energy: -100.624770 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -30.064 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: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -318.679657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.679657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.006972 (E_RNA) where: Base-Base interactions energy: -228.896 where: short stacking energy: -93.404 Base-Backbone interact. energy: -0.019 local terms energy: -90.092421 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -26.996 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: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -390.353922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.353922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.426657 (E_RNA) where: Base-Base interactions energy: -267.466 where: short stacking energy: -119.649 Base-Backbone interact. energy: -0.006 local terms energy: -122.954458 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -383.378075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.378075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.414838 (E_RNA) where: Base-Base interactions energy: -260.541 where: short stacking energy: -112.852 Base-Backbone interact. energy: -0.296 local terms energy: -122.577464 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -34.679 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: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -385.706573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.706573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.101086 (E_RNA) where: Base-Base interactions energy: -260.774 where: short stacking energy: -111.467 Base-Backbone interact. energy: -0.021 local terms energy: -125.305923 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -39.346 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: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -373.495627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.495627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.749957 (E_RNA) where: Base-Base interactions energy: -249.926 where: short stacking energy: -105.474 Base-Backbone interact. energy: -0.151 local terms energy: -123.673229 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -29.703 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: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -368.554001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.554001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.625223 (E_RNA) where: Base-Base interactions energy: -257.391 where: short stacking energy: -112.054 Base-Backbone interact. energy: -0.001 local terms energy: -111.232691 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -32.355 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -356.666416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.666416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.877638 (E_RNA) where: Base-Base interactions energy: -244.642 where: short stacking energy: -105.307 Base-Backbone interact. energy: -0.287 local terms energy: -111.948706 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -30.130 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -345.116049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.116049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.237495 (E_RNA) where: Base-Base interactions energy: -240.436 where: short stacking energy: -99.892 Base-Backbone interact. energy: -0.000 local terms energy: -104.801075 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -27.885 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: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -336.910529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.910529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.588870 (E_RNA) where: Base-Base interactions energy: -234.907 where: short stacking energy: -110.855 Base-Backbone interact. energy: -0.003 local terms energy: -102.679085 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -29.939 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -323.630748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.630748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.971988 (E_RNA) where: Base-Base interactions energy: -218.654 where: short stacking energy: -95.543 Base-Backbone interact. energy: -0.026 local terms energy: -105.292017 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -31.903 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: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -334.225196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.225196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.860975 (E_RNA) where: Base-Base interactions energy: -225.267 where: short stacking energy: -99.634 Base-Backbone interact. energy: -0.286 local terms energy: -109.308121 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -31.433 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -385.013295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.013295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.092739 (E_RNA) where: Base-Base interactions energy: -262.747 where: short stacking energy: -115.336 Base-Backbone interact. energy: -0.129 local terms energy: -122.216909 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -35.495 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: 365 Temperature: 0.950000 Total energy: -383.427782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.427782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.611552 (E_RNA) where: Base-Base interactions energy: -261.580 where: short stacking energy: -117.625 Base-Backbone interact. energy: -1.111 local terms energy: -120.920417 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -33.465 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: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -379.451320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.451320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.451320 (E_RNA) where: Base-Base interactions energy: -257.361 where: short stacking energy: -118.139 Base-Backbone interact. energy: -0.695 local terms energy: -121.394876 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -32.584 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: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -361.368627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.368627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.597656 (E_RNA) where: Base-Base interactions energy: -241.462 where: short stacking energy: -113.031 Base-Backbone interact. energy: 0.059 local terms energy: -120.194653 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -363.016277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.016277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.264747 (E_RNA) where: Base-Base interactions energy: -252.542 where: short stacking energy: -113.894 Base-Backbone interact. energy: 0.975 local terms energy: -111.696984 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -33.788 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -354.534395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.534395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.584865 (E_RNA) where: Base-Base interactions energy: -246.958 where: short stacking energy: -106.649 Base-Backbone interact. energy: -0.304 local terms energy: -107.322583 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -32.864 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: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -343.655580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.655580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.068506 (E_RNA) where: Base-Base interactions energy: -234.756 where: short stacking energy: -106.961 Base-Backbone interact. energy: -0.010 local terms energy: -109.301964 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -34.923 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: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -341.520583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.520583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.799792 (E_RNA) where: Base-Base interactions energy: -246.753 where: short stacking energy: -109.213 Base-Backbone interact. energy: -0.102 local terms energy: -94.944277 where: bonds (distance) C4'-P energy: -8.328 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -29.620 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: 365 Temperature: 1.300000 Total energy: -335.206700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.206700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.392376 (E_RNA) where: Base-Base interactions energy: -234.248 where: short stacking energy: -104.409 Base-Backbone interact. energy: -0.082 local terms energy: -101.062976 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -30.110 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: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -341.940478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.940478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.099507 (E_RNA) where: Base-Base interactions energy: -232.279 where: short stacking energy: -103.396 Base-Backbone interact. energy: 0.372 local terms energy: -110.191962 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -36.193 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: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -389.513444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.513444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.757550 (E_RNA) where: Base-Base interactions energy: -261.849 where: short stacking energy: -126.202 Base-Backbone interact. energy: -0.184 local terms energy: -127.724012 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -37.323 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: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -372.194700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.194700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.261031 (E_RNA) where: Base-Base interactions energy: -249.636 where: short stacking energy: -115.205 Base-Backbone interact. energy: -0.036 local terms energy: -122.588768 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -35.963 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: 366 Temperature: 1.000000 Total energy: -381.036159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.036159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.293216 (E_RNA) where: Base-Base interactions energy: -258.528 where: short stacking energy: -112.025 Base-Backbone interact. energy: -0.689 local terms energy: -122.076045 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -35.672 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: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -368.503988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.503988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.019802 (E_RNA) where: Base-Base interactions energy: -248.756 where: short stacking energy: -111.021 Base-Backbone interact. energy: -0.368 local terms energy: -119.896055 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -33.700 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -365.849989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.849989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.991427 (E_RNA) where: Base-Base interactions energy: -248.494 where: short stacking energy: -108.596 Base-Backbone interact. energy: -0.059 local terms energy: -117.438419 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -34.449 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: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -343.073140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.073140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.306856 (E_RNA) where: Base-Base interactions energy: -236.810 where: short stacking energy: -106.936 Base-Backbone interact. energy: -0.764 local terms energy: -105.733267 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -33.652 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: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -348.855340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.855340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.789695 (E_RNA) where: Base-Base interactions energy: -242.864 where: short stacking energy: -108.678 Base-Backbone interact. energy: -1.012 local terms energy: -105.913859 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -33.976 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -341.066943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.066943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.390000 (E_RNA) where: Base-Base interactions energy: -230.910 where: short stacking energy: -101.393 Base-Backbone interact. energy: -0.747 local terms energy: -109.732083 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -27.011 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: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -343.369403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.369403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.574955 (E_RNA) where: Base-Base interactions energy: -230.122 where: short stacking energy: -106.277 Base-Backbone interact. energy: -0.119 local terms energy: -113.334141 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -33.442 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: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -306.492918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.492918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.276535 (E_RNA) where: Base-Base interactions energy: -216.199 where: short stacking energy: -85.072 Base-Backbone interact. energy: 0.407 local terms energy: -96.484433 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -26.140 Dist. restrs. and SS energy: 5.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -396.621564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.621564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.891856 (E_RNA) where: Base-Base interactions energy: -271.505 where: short stacking energy: -125.546 Base-Backbone interact. energy: -0.007 local terms energy: -125.379454 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -376.860549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.860549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.093724 (E_RNA) where: Base-Base interactions energy: -251.875 where: short stacking energy: -110.550 Base-Backbone interact. energy: -0.033 local terms energy: -125.185864 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -31.319 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -383.833921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.833921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.092002 (E_RNA) where: Base-Base interactions energy: -262.489 where: short stacking energy: -120.796 Base-Backbone interact. energy: -0.305 local terms energy: -121.297506 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -36.604 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: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -367.646334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.646334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.040796 (E_RNA) where: Base-Base interactions energy: -263.645 where: short stacking energy: -113.416 Base-Backbone interact. energy: -0.142 local terms energy: -104.254171 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -34.434 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -363.643302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.643302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.933571 (E_RNA) where: Base-Base interactions energy: -249.059 where: short stacking energy: -114.284 Base-Backbone interact. energy: -0.275 local terms energy: -114.599596 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -36.177 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: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -380.308953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.308953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.437828 (E_RNA) where: Base-Base interactions energy: -261.448 where: short stacking energy: -117.871 Base-Backbone interact. energy: -0.390 local terms energy: -118.599740 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -351.538749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.538749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.812371 (E_RNA) where: Base-Base interactions energy: -238.571 where: short stacking energy: -105.280 Base-Backbone interact. energy: -0.040 local terms energy: -113.201994 where: bonds (distance) C4'-P energy: -11.031 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -35.024 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -338.809726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.809726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.339733 (E_RNA) where: Base-Base interactions energy: -230.411 where: short stacking energy: -96.470 Base-Backbone interact. energy: -0.112 local terms energy: -108.817446 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -337.698952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.698952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.944808 (E_RNA) where: Base-Base interactions energy: -231.754 where: short stacking energy: -98.902 Base-Backbone interact. energy: -0.243 local terms energy: -105.947317 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -32.877 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: 367 Temperature: 1.350000 Total energy: -280.740927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.740927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.935638 (E_RNA) where: Base-Base interactions energy: -198.126 where: short stacking energy: -79.850 Base-Backbone interact. energy: -0.215 local terms energy: -86.594876 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -393.081624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.081624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.255194 (E_RNA) where: Base-Base interactions energy: -266.900 where: short stacking energy: -123.335 Base-Backbone interact. energy: -0.081 local terms energy: -126.274533 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -37.060 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: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -380.575734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.575734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.661797 (E_RNA) where: Base-Base interactions energy: -252.645 where: short stacking energy: -111.950 Base-Backbone interact. energy: -0.042 local terms energy: -127.974682 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -35.815 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: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -368.570350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.570350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.858133 (E_RNA) where: Base-Base interactions energy: -253.766 where: short stacking energy: -111.230 Base-Backbone interact. energy: -0.022 local terms energy: -115.070718 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -36.648 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: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -366.022621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.022621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.524821 (E_RNA) where: Base-Base interactions energy: -249.770 where: short stacking energy: -111.080 Base-Backbone interact. energy: -0.110 local terms energy: -116.644162 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -35.018 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -356.918138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.918138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.558719 (E_RNA) where: Base-Base interactions energy: -234.821 where: short stacking energy: -104.393 Base-Backbone interact. energy: -0.095 local terms energy: -122.642715 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -32.368 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: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -349.728501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.728501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.136878 (E_RNA) where: Base-Base interactions energy: -238.577 where: short stacking energy: -101.298 Base-Backbone interact. energy: -0.345 local terms energy: -111.214107 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -31.871 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: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -334.055365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.055365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.055365 (E_RNA) where: Base-Base interactions energy: -233.308 where: short stacking energy: -100.456 Base-Backbone interact. energy: -0.418 local terms energy: -100.329226 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -30.276 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: 368 Temperature: 1.250000 Total energy: -332.528614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.528614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.000045 (E_RNA) where: Base-Base interactions energy: -230.640 where: short stacking energy: -100.549 Base-Backbone interact. energy: -0.360 local terms energy: -102.000733 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -30.498 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -329.750366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.750366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.004667 (E_RNA) where: Base-Base interactions energy: -234.200 where: short stacking energy: -100.500 Base-Backbone interact. energy: -0.108 local terms energy: -95.696716 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -30.564 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: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -274.845826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.845826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.084102 (E_RNA) where: Base-Base interactions energy: -181.964 where: short stacking energy: -87.005 Base-Backbone interact. energy: -0.053 local terms energy: -96.067160 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -28.553 Dist. restrs. and SS energy: 3.238 (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: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -400.864249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.864249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.077514 (E_RNA) where: Base-Base interactions energy: -268.581 where: short stacking energy: -124.221 Base-Backbone interact. energy: -0.471 local terms energy: -132.025567 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -38.329 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: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -377.188216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.188216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.236378 (E_RNA) where: Base-Base interactions energy: -259.717 where: short stacking energy: -118.289 Base-Backbone interact. energy: -0.834 local terms energy: -116.685530 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -383.106847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.106847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.412016 (E_RNA) where: Base-Base interactions energy: -258.504 where: short stacking energy: -112.306 Base-Backbone interact. energy: -0.580 local terms energy: -124.328300 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -361.545569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.545569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.835450 (E_RNA) where: Base-Base interactions energy: -246.902 where: short stacking energy: -105.298 Base-Backbone interact. energy: -0.317 local terms energy: -114.616428 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -30.735 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -355.112167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.112167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.287239 (E_RNA) where: Base-Base interactions energy: -243.237 where: short stacking energy: -107.592 Base-Backbone interact. energy: -0.120 local terms energy: -111.929821 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -31.816 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: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -348.816609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.816609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.966701 (E_RNA) where: Base-Base interactions energy: -241.020 where: short stacking energy: -107.103 Base-Backbone interact. energy: -0.036 local terms energy: -107.911458 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -31.269 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -342.745041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.745041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.122681 (E_RNA) where: Base-Base interactions energy: -228.241 where: short stacking energy: -107.485 Base-Backbone interact. energy: -0.013 local terms energy: -114.869053 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -346.419349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.419349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.001505 (E_RNA) where: Base-Base interactions energy: -226.893 where: short stacking energy: -106.326 Base-Backbone interact. energy: -0.208 local terms energy: -119.900696 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -31.121 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: 369 Temperature: 1.300000 Total energy: -335.471007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.471007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.569328 (E_RNA) where: Base-Base interactions energy: -234.263 where: short stacking energy: -93.141 Base-Backbone interact. energy: -0.164 local terms energy: -101.142423 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -28.245 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -316.448793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.448793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.535285 (E_RNA) where: Base-Base interactions energy: -219.494 where: short stacking energy: -99.870 Base-Backbone interact. energy: -0.085 local terms energy: -97.956236 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -32.279 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -381.850797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.850797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.931017 (E_RNA) where: Base-Base interactions energy: -261.991 where: short stacking energy: -122.523 Base-Backbone interact. energy: -0.310 local terms energy: -119.629559 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -34.129 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: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -380.918400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.918400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.988116 (E_RNA) where: Base-Base interactions energy: -256.226 where: short stacking energy: -120.821 Base-Backbone interact. energy: -0.009 local terms energy: -124.753301 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -37.849 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: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -368.673539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.673539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.867119 (E_RNA) where: Base-Base interactions energy: -239.308 where: short stacking energy: -109.202 Base-Backbone interact. energy: -0.004 local terms energy: -129.554860 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -367.927248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.927248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.013850 (E_RNA) where: Base-Base interactions energy: -249.206 where: short stacking energy: -107.652 Base-Backbone interact. energy: -0.600 local terms energy: -118.207038 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -32.820 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: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -362.843557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.843557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.050635 (E_RNA) where: Base-Base interactions energy: -240.726 where: short stacking energy: -108.883 Base-Backbone interact. energy: -0.453 local terms energy: -121.872010 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -33.095 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: 370 Temperature: 1.150000 Total energy: -353.098078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.098078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.415368 (E_RNA) where: Base-Base interactions energy: -240.288 where: short stacking energy: -104.318 Base-Backbone interact. energy: -2.694 local terms energy: -110.433014 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -345.731621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.731621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.802496 (E_RNA) where: Base-Base interactions energy: -228.211 where: short stacking energy: -98.431 Base-Backbone interact. energy: -0.616 local terms energy: -116.976087 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -31.216 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: 370 Temperature: 1.250000 Total energy: -334.483434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.483434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.604897 (E_RNA) where: Base-Base interactions energy: -227.673 where: short stacking energy: -99.057 Base-Backbone interact. energy: -0.099 local terms energy: -106.832686 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -29.299 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: 370 Temperature: 1.300000 Total energy: -345.349377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.349377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.842336 (E_RNA) where: Base-Base interactions energy: -240.905 where: short stacking energy: -112.302 Base-Backbone interact. energy: 0.142 local terms energy: -105.079511 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -35.196 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: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -315.617293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.617293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.016437 (E_RNA) where: Base-Base interactions energy: -209.836 where: short stacking energy: -86.588 Base-Backbone interact. energy: -1.978 local terms energy: -105.201513 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -25.896 Dist. restrs. and SS energy: 1.399 (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: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -389.406007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.406007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.504101 (E_RNA) where: Base-Base interactions energy: -262.865 where: short stacking energy: -113.609 Base-Backbone interact. energy: -0.134 local terms energy: -126.505055 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -33.317 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -377.817393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.817393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.840415 (E_RNA) where: Base-Base interactions energy: -264.270 where: short stacking energy: -121.864 Base-Backbone interact. energy: -0.088 local terms energy: -113.482615 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -37.135 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: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -385.515211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.515211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.734568 (E_RNA) where: Base-Base interactions energy: -257.239 where: short stacking energy: -120.223 Base-Backbone interact. energy: -0.078 local terms energy: -128.416793 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -38.548 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: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -373.777724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.777724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.082668 (E_RNA) where: Base-Base interactions energy: -250.355 where: short stacking energy: -112.511 Base-Backbone interact. energy: -1.850 local terms energy: -121.877796 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -368.305077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.305077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.662420 (E_RNA) where: Base-Base interactions energy: -254.772 where: short stacking energy: -110.633 Base-Backbone interact. energy: -0.056 local terms energy: -113.834319 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -33.618 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: 371 Temperature: 1.150000 Total energy: -345.155774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.155774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.443627 (E_RNA) where: Base-Base interactions energy: -227.406 where: short stacking energy: -102.790 Base-Backbone interact. energy: -0.304 local terms energy: -117.734507 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -29.364 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -360.398352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.398352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.731669 (E_RNA) where: Base-Base interactions energy: -246.668 where: short stacking energy: -110.356 Base-Backbone interact. energy: 0.327 local terms energy: -114.391184 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -336.928201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.928201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.118421 (E_RNA) where: Base-Base interactions energy: -231.345 where: short stacking energy: -99.893 Base-Backbone interact. energy: -0.752 local terms energy: -105.020985 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -325.262657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.262657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.680278 (E_RNA) where: Base-Base interactions energy: -222.083 where: short stacking energy: -95.705 Base-Backbone interact. energy: -0.491 local terms energy: -103.106244 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -24.982 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -289.422332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.422332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.222991 (E_RNA) where: Base-Base interactions energy: -199.671 where: short stacking energy: -89.741 Base-Backbone interact. energy: 0.120 local terms energy: -93.671328 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -396.928136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.928136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.130444 (E_RNA) where: Base-Base interactions energy: -260.901 where: short stacking energy: -117.117 Base-Backbone interact. energy: -3.174 local terms energy: -133.055383 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -38.793 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: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -374.354280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.354280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.521924 (E_RNA) where: Base-Base interactions energy: -255.021 where: short stacking energy: -115.501 Base-Backbone interact. energy: -0.015 local terms energy: -119.486389 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -32.531 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -387.425222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.425222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.617765 (E_RNA) where: Base-Base interactions energy: -264.029 where: short stacking energy: -116.256 Base-Backbone interact. energy: -0.524 local terms energy: -123.064451 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -367.577561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.577561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.678362 (E_RNA) where: Base-Base interactions energy: -251.363 where: short stacking energy: -110.379 Base-Backbone interact. energy: -1.165 local terms energy: -115.150017 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -39.303 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: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -367.226486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.226486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.405154 (E_RNA) where: Base-Base interactions energy: -246.425 where: short stacking energy: -113.313 Base-Backbone interact. energy: -0.901 local terms energy: -120.079257 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -38.389 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: 372 Temperature: 1.150000 Total energy: -353.302254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.302254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.483197 (E_RNA) where: Base-Base interactions energy: -242.922 where: short stacking energy: -110.173 Base-Backbone interact. energy: -0.266 local terms energy: -110.295712 where: bonds (distance) C4'-P energy: -11.604 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -32.923 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: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -348.252633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.252633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.445970 (E_RNA) where: Base-Base interactions energy: -238.696 where: short stacking energy: -102.287 Base-Backbone interact. energy: -0.051 local terms energy: -109.699355 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -33.116 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -351.181214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.181214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.603200 (E_RNA) where: Base-Base interactions energy: -238.100 where: short stacking energy: -104.860 Base-Backbone interact. energy: -0.524 local terms energy: -112.978825 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -34.723 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: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -321.525156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.525156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.824290 (E_RNA) where: Base-Base interactions energy: -215.987 where: short stacking energy: -88.534 Base-Backbone interact. energy: -0.271 local terms energy: -105.565953 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -30.178 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -304.491496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.491496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.863232 (E_RNA) where: Base-Base interactions energy: -204.864 where: short stacking energy: -82.673 Base-Backbone interact. energy: -0.372 local terms energy: -102.626693 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -26.810 Dist. restrs. and SS energy: 3.372 (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: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -390.457159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.457159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.585822 (E_RNA) where: Base-Base interactions energy: -264.039 where: short stacking energy: -117.013 Base-Backbone interact. energy: -0.246 local terms energy: -126.300580 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -34.764 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: 373 Temperature: 0.950000 Total energy: -383.627324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.627324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.718558 (E_RNA) where: Base-Base interactions energy: -257.134 where: short stacking energy: -114.019 Base-Backbone interact. energy: -0.022 local terms energy: -126.561916 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -34.198 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: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -371.754580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.754580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.216738 (E_RNA) where: Base-Base interactions energy: -252.190 where: short stacking energy: -110.152 Base-Backbone interact. energy: -0.105 local terms energy: -119.921674 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -33.391 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: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -366.550305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.550305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.613480 (E_RNA) where: Base-Base interactions energy: -249.143 where: short stacking energy: -106.697 Base-Backbone interact. energy: -0.072 local terms energy: -117.398342 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -30.490 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: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -361.923746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.923746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.942202 (E_RNA) where: Base-Base interactions energy: -248.381 where: short stacking energy: -109.024 Base-Backbone interact. energy: -0.167 local terms energy: -113.394355 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -34.104 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: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -363.606180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.606180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.717671 (E_RNA) where: Base-Base interactions energy: -243.517 where: short stacking energy: -112.286 Base-Backbone interact. energy: -0.042 local terms energy: -120.158664 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -33.255 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: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -348.365943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.365943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.767191 (E_RNA) where: Base-Base interactions energy: -238.379 where: short stacking energy: -104.696 Base-Backbone interact. energy: -0.019 local terms energy: -110.368763 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -336.333419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.333419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.632308 (E_RNA) where: Base-Base interactions energy: -231.114 where: short stacking energy: -103.153 Base-Backbone interact. energy: -0.528 local terms energy: -104.991084 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -336.780747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.780747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.946185 (E_RNA) where: Base-Base interactions energy: -240.440 where: short stacking energy: -105.647 Base-Backbone interact. energy: -0.173 local terms energy: -96.333579 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -28.144 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: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -320.797880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.797880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.401669 (E_RNA) where: Base-Base interactions energy: -214.478 where: short stacking energy: -94.497 Base-Backbone interact. energy: -0.036 local terms energy: -107.887387 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -26.588 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -386.681740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.681740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.755649 (E_RNA) where: Base-Base interactions energy: -255.604 where: short stacking energy: -115.761 Base-Backbone interact. energy: -0.105 local terms energy: -131.046829 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -36.067 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: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -380.348605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.348605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.586777 (E_RNA) where: Base-Base interactions energy: -253.205 where: short stacking energy: -115.406 Base-Backbone interact. energy: -1.637 local terms energy: -125.744765 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -35.453 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: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -375.940834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.940834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.249443 (E_RNA) where: Base-Base interactions energy: -251.397 where: short stacking energy: -98.560 Base-Backbone interact. energy: -0.747 local terms energy: -124.104738 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -35.339 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: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -364.915919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.915919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.357172 (E_RNA) where: Base-Base interactions energy: -244.822 where: short stacking energy: -113.324 Base-Backbone interact. energy: -0.170 local terms energy: -120.366129 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -33.336 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: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -364.632362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.632362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.695863 (E_RNA) where: Base-Base interactions energy: -251.577 where: short stacking energy: -113.516 Base-Backbone interact. energy: -0.290 local terms energy: -112.828619 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -36.035 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -353.217760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.217760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.850206 (E_RNA) where: Base-Base interactions energy: -234.997 where: short stacking energy: -104.462 Base-Backbone interact. energy: -0.682 local terms energy: -118.171313 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -346.570228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.570228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.616247 (E_RNA) where: Base-Base interactions energy: -243.505 where: short stacking energy: -102.794 Base-Backbone interact. energy: -0.054 local terms energy: -103.057385 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -13.947 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -30.916 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: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -336.364383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.364383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.519906 (E_RNA) where: Base-Base interactions energy: -230.406 where: short stacking energy: -97.798 Base-Backbone interact. energy: -0.283 local terms energy: -105.830979 where: bonds (distance) C4'-P energy: -8.899 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -33.859 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: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -321.044249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.044249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.247446 (E_RNA) where: Base-Base interactions energy: -214.568 where: short stacking energy: -90.832 Base-Backbone interact. energy: -0.328 local terms energy: -106.351133 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -27.997 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -324.557738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.557738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.302833 (E_RNA) where: Base-Base interactions energy: -228.340 where: short stacking energy: -98.434 Base-Backbone interact. energy: -0.041 local terms energy: -96.921872 where: bonds (distance) C4'-P energy: -7.223 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -31.298 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -396.239641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.239641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.308810 (E_RNA) where: Base-Base interactions energy: -278.780 where: short stacking energy: -119.505 Base-Backbone interact. energy: -0.220 local terms energy: -117.308874 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -35.614 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: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -389.617885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.617885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.623956 (E_RNA) where: Base-Base interactions energy: -268.666 where: short stacking energy: -121.125 Base-Backbone interact. energy: -0.041 local terms energy: -120.916983 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -33.573 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: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -367.115086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.115086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.761163 (E_RNA) where: Base-Base interactions energy: -248.749 where: short stacking energy: -107.449 Base-Backbone interact. energy: -0.151 local terms energy: -118.861741 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -28.561 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: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -373.465884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.465884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.635792 (E_RNA) where: Base-Base interactions energy: -252.368 where: short stacking energy: -109.534 Base-Backbone interact. energy: -0.653 local terms energy: -120.614650 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -35.000 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: 375 Temperature: 1.100000 Total energy: -353.232058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.232058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.274884 (E_RNA) where: Base-Base interactions energy: -236.490 where: short stacking energy: -100.216 Base-Backbone interact. energy: -0.180 local terms energy: -116.605711 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -31.243 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: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -350.598659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.598659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.119439 (E_RNA) where: Base-Base interactions energy: -235.268 where: short stacking energy: -101.231 Base-Backbone interact. energy: -0.309 local terms energy: -115.542712 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -28.973 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: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -347.821655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.821655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.909932 (E_RNA) where: Base-Base interactions energy: -239.092 where: short stacking energy: -107.696 Base-Backbone interact. energy: -0.098 local terms energy: -108.720731 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -27.995 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: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -338.286739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.286739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.973940 (E_RNA) where: Base-Base interactions energy: -238.050 where: short stacking energy: -103.169 Base-Backbone interact. energy: -0.041 local terms energy: -100.883413 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -29.910 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: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -337.219386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.219386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.515933 (E_RNA) where: Base-Base interactions energy: -230.150 where: short stacking energy: -103.238 Base-Backbone interact. energy: -1.192 local terms energy: -106.173925 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -31.101 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -306.016236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.016236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.604758 (E_RNA) where: Base-Base interactions energy: -220.369 where: short stacking energy: -89.678 Base-Backbone interact. energy: -0.266 local terms energy: -85.970591 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -12.573 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -26.109 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -388.161460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.161460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.379371 (E_RNA) where: Base-Base interactions energy: -267.677 where: short stacking energy: -111.881 Base-Backbone interact. energy: -0.002 local terms energy: -120.701082 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -37.186 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: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -385.564058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.564058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.620426 (E_RNA) where: Base-Base interactions energy: -264.027 where: short stacking energy: -116.974 Base-Backbone interact. energy: -0.375 local terms energy: -121.218721 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -37.663 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: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -382.310550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.310550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.444261 (E_RNA) where: Base-Base interactions energy: -260.588 where: short stacking energy: -118.700 Base-Backbone interact. energy: -0.001 local terms energy: -121.854922 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -37.662 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: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -368.289442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.289442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.490816 (E_RNA) where: Base-Base interactions energy: -252.023 where: short stacking energy: -108.641 Base-Backbone interact. energy: 0.318 local terms energy: -116.785413 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -364.278432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.278432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.688968 (E_RNA) where: Base-Base interactions energy: -243.243 where: short stacking energy: -106.122 Base-Backbone interact. energy: -1.246 local terms energy: -120.200734 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -32.250 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -361.685283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.685283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.737938 (E_RNA) where: Base-Base interactions energy: -244.480 where: short stacking energy: -111.101 Base-Backbone interact. energy: -0.002 local terms energy: -117.255700 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -31.061 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: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -356.837414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.837414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.872007 (E_RNA) where: Base-Base interactions energy: -237.786 where: short stacking energy: -98.893 Base-Backbone interact. energy: -0.016 local terms energy: -119.069036 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -27.511 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -341.116776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.116776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.444966 (E_RNA) where: Base-Base interactions energy: -226.830 where: short stacking energy: -101.870 Base-Backbone interact. energy: -0.176 local terms energy: -114.439111 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -32.764 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: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -337.399410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.399410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.985469 (E_RNA) where: Base-Base interactions energy: -227.649 where: short stacking energy: -100.957 Base-Backbone interact. energy: -0.067 local terms energy: -110.269077 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -30.000 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -320.383031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.383031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.925205 (E_RNA) where: Base-Base interactions energy: -220.818 where: short stacking energy: -96.292 Base-Backbone interact. energy: -0.531 local terms energy: -99.576734 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -30.077 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: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -394.622022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.622022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.688962 (E_RNA) where: Base-Base interactions energy: -268.839 where: short stacking energy: -108.752 Base-Backbone interact. energy: -0.669 local terms energy: -125.181547 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -386.902161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.902161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.968395 (E_RNA) where: Base-Base interactions energy: -260.241 where: short stacking energy: -118.745 Base-Backbone interact. energy: -0.497 local terms energy: -126.230712 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -33.107 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: 377 Temperature: 1.000000 Total energy: -381.533508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.533508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.758297 (E_RNA) where: Base-Base interactions energy: -263.966 where: short stacking energy: -121.254 Base-Backbone interact. energy: -0.002 local terms energy: -117.790261 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -33.613 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: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -371.784288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.784288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.024408 (E_RNA) where: Base-Base interactions energy: -249.518 where: short stacking energy: -108.967 Base-Backbone interact. energy: -0.003 local terms energy: -122.502987 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -33.648 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -365.055237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.055237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.152604 (E_RNA) where: Base-Base interactions energy: -249.030 where: short stacking energy: -111.335 Base-Backbone interact. energy: -0.037 local terms energy: -116.085504 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -362.946208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.946208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.087774 (E_RNA) where: Base-Base interactions energy: -258.204 where: short stacking energy: -120.242 Base-Backbone interact. energy: -0.046 local terms energy: -104.838423 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -12.652 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -346.438047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.438047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.469797 (E_RNA) where: Base-Base interactions energy: -228.821 where: short stacking energy: -101.536 Base-Backbone interact. energy: -0.061 local terms energy: -117.587746 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -31.126 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -348.085506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.085506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.232269 (E_RNA) where: Base-Base interactions energy: -243.117 where: short stacking energy: -106.024 Base-Backbone interact. energy: -0.097 local terms energy: -105.018078 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -31.250 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -321.950588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.950588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.313464 (E_RNA) where: Base-Base interactions energy: -228.168 where: short stacking energy: -102.832 Base-Backbone interact. energy: 1.568 local terms energy: -95.713097 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -11.300 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -320.616672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.616672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.451993 (E_RNA) where: Base-Base interactions energy: -224.004 where: short stacking energy: -98.066 Base-Backbone interact. energy: -0.035 local terms energy: -97.412974 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -14.475 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -34.210 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -392.693200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.693200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.709965 (E_RNA) where: Base-Base interactions energy: -272.349 where: short stacking energy: -124.798 Base-Backbone interact. energy: -0.012 local terms energy: -120.349297 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -385.813673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.813673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.877590 (E_RNA) where: Base-Base interactions energy: -261.787 where: short stacking energy: -109.388 Base-Backbone interact. energy: -1.799 local terms energy: -122.290801 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -369.330144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.330144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.503968 (E_RNA) where: Base-Base interactions energy: -254.601 where: short stacking energy: -112.831 Base-Backbone interact. energy: 0.296 local terms energy: -115.198854 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -28.378 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: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -367.998951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.998951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.431240 (E_RNA) where: Base-Base interactions energy: -253.539 where: short stacking energy: -117.723 Base-Backbone interact. energy: -0.042 local terms energy: -114.850086 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -36.084 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: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -369.184819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.184819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.234901 (E_RNA) where: Base-Base interactions energy: -250.217 where: short stacking energy: -111.087 Base-Backbone interact. energy: -0.004 local terms energy: -119.014078 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -33.052 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -356.439784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.439784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.594530 (E_RNA) where: Base-Base interactions energy: -249.725 where: short stacking energy: -105.048 Base-Backbone interact. energy: -0.443 local terms energy: -106.426784 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -28.935 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: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -350.547099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.547099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.623509 (E_RNA) where: Base-Base interactions energy: -248.615 where: short stacking energy: -102.165 Base-Backbone interact. energy: -0.013 local terms energy: -101.996313 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -31.810 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: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -337.002443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.002443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.238462 (E_RNA) where: Base-Base interactions energy: -237.219 where: short stacking energy: -91.176 Base-Backbone interact. energy: -0.334 local terms energy: -99.685542 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -13.729 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -30.821 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -325.779274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.779274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.604533 (E_RNA) where: Base-Base interactions energy: -224.575 where: short stacking energy: -97.594 Base-Backbone interact. energy: -0.022 local terms energy: -102.007539 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -26.871 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -332.035380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.035380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.442357 (E_RNA) where: Base-Base interactions energy: -239.761 where: short stacking energy: -111.487 Base-Backbone interact. energy: -0.578 local terms energy: -92.103460 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -32.564 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -395.975714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.975714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.156576 (E_RNA) where: Base-Base interactions energy: -264.092 where: short stacking energy: -123.369 Base-Backbone interact. energy: -0.430 local terms energy: -131.634833 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -37.347 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: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -377.445688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.445688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.601174 (E_RNA) where: Base-Base interactions energy: -264.666 where: short stacking energy: -117.491 Base-Backbone interact. energy: -0.290 local terms energy: -112.645097 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -383.854783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.854783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.865029 (E_RNA) where: Base-Base interactions energy: -266.598 where: short stacking energy: -119.607 Base-Backbone interact. energy: -0.476 local terms energy: -116.791188 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -372.257847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.257847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.647268 (E_RNA) where: Base-Base interactions energy: -242.589 where: short stacking energy: -110.616 Base-Backbone interact. energy: -0.019 local terms energy: -130.038940 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -378.019070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.019070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.340496 (E_RNA) where: Base-Base interactions energy: -257.108 where: short stacking energy: -123.369 Base-Backbone interact. energy: -0.015 local terms energy: -121.217718 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -356.965633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.965633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.183906 (E_RNA) where: Base-Base interactions energy: -244.410 where: short stacking energy: -100.640 Base-Backbone interact. energy: -0.042 local terms energy: -112.731592 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -32.850 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: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -351.744995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.744995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.092726 (E_RNA) where: Base-Base interactions energy: -239.939 where: short stacking energy: -105.306 Base-Backbone interact. energy: 0.711 local terms energy: -112.864605 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -337.695912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.695912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.865526 (E_RNA) where: Base-Base interactions energy: -238.587 where: short stacking energy: -101.847 Base-Backbone interact. energy: -0.301 local terms energy: -98.977770 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -29.917 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: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -332.877902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.877902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.089425 (E_RNA) where: Base-Base interactions energy: -236.237 where: short stacking energy: -100.615 Base-Backbone interact. energy: -0.029 local terms energy: -96.823101 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -27.966 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -322.016924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.016924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.513060 (E_RNA) where: Base-Base interactions energy: -225.293 where: short stacking energy: -98.996 Base-Backbone interact. energy: -0.521 local terms energy: -96.699430 where: bonds (distance) C4'-P energy: -9.414 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -31.079 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -392.203696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.203696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.253873 (E_RNA) where: Base-Base interactions energy: -271.862 where: short stacking energy: -116.240 Base-Backbone interact. energy: -0.427 local terms energy: -119.965157 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -34.788 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: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -377.546642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.546642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.771377 (E_RNA) where: Base-Base interactions energy: -252.160 where: short stacking energy: -113.165 Base-Backbone interact. energy: -0.692 local terms energy: -124.919999 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -377.329998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.329998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.329998 (E_RNA) where: Base-Base interactions energy: -262.889 where: short stacking energy: -117.232 Base-Backbone interact. energy: -0.181 local terms energy: -114.259650 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -35.616 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: 380 Temperature: 1.050000 Total energy: -366.181988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.181988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.462010 (E_RNA) where: Base-Base interactions energy: -244.513 where: short stacking energy: -104.072 Base-Backbone interact. energy: -0.009 local terms energy: -121.939848 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -30.574 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -367.207687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.207687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.468837 (E_RNA) where: Base-Base interactions energy: -243.621 where: short stacking energy: -113.460 Base-Backbone interact. energy: -0.729 local terms energy: -123.119362 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -357.368715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.368715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.407161 (E_RNA) where: Base-Base interactions energy: -246.760 where: short stacking energy: -98.691 Base-Backbone interact. energy: -0.188 local terms energy: -110.459984 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -32.106 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -345.895647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.895647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.108302 (E_RNA) where: Base-Base interactions energy: -229.677 where: short stacking energy: -106.453 Base-Backbone interact. energy: -0.018 local terms energy: -116.412838 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -34.128 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: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -351.367965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.367965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.886886 (E_RNA) where: Base-Base interactions energy: -234.084 where: short stacking energy: -104.367 Base-Backbone interact. energy: -0.001 local terms energy: -117.802281 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -36.536 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: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -343.505101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.505101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.660478 (E_RNA) where: Base-Base interactions energy: -236.031 where: short stacking energy: -101.556 Base-Backbone interact. energy: -0.007 local terms energy: -107.623176 where: bonds (distance) C4'-P energy: -11.943 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -32.545 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -327.671157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.671157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.994587 (E_RNA) where: Base-Base interactions energy: -209.712 where: short stacking energy: -86.261 Base-Backbone interact. energy: -0.100 local terms energy: -118.182712 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -29.291 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -392.395320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.395320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.469183 (E_RNA) where: Base-Base interactions energy: -267.115 where: short stacking energy: -122.206 Base-Backbone interact. energy: -0.158 local terms energy: -125.196663 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -35.581 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: 381 Temperature: 0.950000 Total energy: -387.215373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.215373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.461734 (E_RNA) where: Base-Base interactions energy: -261.699 where: short stacking energy: -118.285 Base-Backbone interact. energy: -0.527 local terms energy: -125.236385 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -384.747153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.747153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.831797 (E_RNA) where: Base-Base interactions energy: -261.591 where: short stacking energy: -123.449 Base-Backbone interact. energy: -0.011 local terms energy: -123.229831 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -37.825 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: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -372.386072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.386072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.506311 (E_RNA) where: Base-Base interactions energy: -248.939 where: short stacking energy: -110.398 Base-Backbone interact. energy: -0.163 local terms energy: -123.404638 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -35.218 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: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -358.886400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.886400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.148576 (E_RNA) where: Base-Base interactions energy: -243.926 where: short stacking energy: -107.924 Base-Backbone interact. energy: -0.219 local terms energy: -115.003029 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -37.074 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: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -348.574563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.574563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.125550 (E_RNA) where: Base-Base interactions energy: -234.833 where: short stacking energy: -104.662 Base-Backbone interact. energy: -0.171 local terms energy: -114.120691 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -30.553 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -351.020008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.020008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.309944 (E_RNA) where: Base-Base interactions energy: -234.640 where: short stacking energy: -104.979 Base-Backbone interact. energy: -0.089 local terms energy: -116.580882 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -31.616 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: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -347.563601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.563601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.609615 (E_RNA) where: Base-Base interactions energy: -229.529 where: short stacking energy: -104.746 Base-Backbone interact. energy: -0.868 local terms energy: -117.212521 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -30.992 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: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -342.626791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.626791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.339635 (E_RNA) where: Base-Base interactions energy: -228.721 where: short stacking energy: -89.751 Base-Backbone interact. energy: -0.003 local terms energy: -114.615747 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -33.007 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -320.966807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.966807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.400724 (E_RNA) where: Base-Base interactions energy: -227.908 where: short stacking energy: -96.148 Base-Backbone interact. energy: -0.478 local terms energy: -93.014640 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -24.193 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: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -402.602733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.602733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.607005 (E_RNA) where: Base-Base interactions energy: -277.224 where: short stacking energy: -123.089 Base-Backbone interact. energy: -0.038 local terms energy: -125.344938 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -32.629 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -388.174847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.174847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.334983 (E_RNA) where: Base-Base interactions energy: -269.025 where: short stacking energy: -120.990 Base-Backbone interact. energy: -0.005 local terms energy: -119.305579 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -386.626766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.626766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.017253 (E_RNA) where: Base-Base interactions energy: -270.580 where: short stacking energy: -120.843 Base-Backbone interact. energy: -0.856 local terms energy: -115.581618 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -11.777 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -37.536 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: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -368.779005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.779005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.043376 (E_RNA) where: Base-Base interactions energy: -249.137 where: short stacking energy: -115.575 Base-Backbone interact. energy: -0.113 local terms energy: -119.793718 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -360.525567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.525567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.783344 (E_RNA) where: Base-Base interactions energy: -248.243 where: short stacking energy: -111.594 Base-Backbone interact. energy: 0.250 local terms energy: -112.790138 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -31.572 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: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -369.211067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.211067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.308267 (E_RNA) where: Base-Base interactions energy: -255.192 where: short stacking energy: -112.598 Base-Backbone interact. energy: -0.567 local terms energy: -113.549373 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -35.233 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: 382 Temperature: 1.200000 Total energy: -369.374251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.374251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.389803 (E_RNA) where: Base-Base interactions energy: -251.864 where: short stacking energy: -109.158 Base-Backbone interact. energy: -0.007 local terms energy: -117.518448 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -37.188 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: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -346.379696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.379696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.621869 (E_RNA) where: Base-Base interactions energy: -236.153 where: short stacking energy: -96.769 Base-Backbone interact. energy: -0.869 local terms energy: -109.599446 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -28.393 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -347.344591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.344591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.636768 (E_RNA) where: Base-Base interactions energy: -242.332 where: short stacking energy: -108.438 Base-Backbone interact. energy: -0.080 local terms energy: -105.225038 where: bonds (distance) C4'-P energy: -12.842 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -299.153418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.153418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.906648 (E_RNA) where: Base-Base interactions energy: -201.189 where: short stacking energy: -89.429 Base-Backbone interact. energy: -0.916 local terms energy: -99.801604 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -22.894 Dist. restrs. and SS energy: 2.753 (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: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -386.448523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.448523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.606805 (E_RNA) where: Base-Base interactions energy: -270.348 where: short stacking energy: -122.005 Base-Backbone interact. energy: -0.140 local terms energy: -116.118706 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -35.460 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: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -388.381101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.381101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.514130 (E_RNA) where: Base-Base interactions energy: -266.114 where: short stacking energy: -118.893 Base-Backbone interact. energy: -0.029 local terms energy: -122.370483 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -376.905061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.905061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.953932 (E_RNA) where: Base-Base interactions energy: -259.198 where: short stacking energy: -114.660 Base-Backbone interact. energy: -0.002 local terms energy: -117.753885 where: bonds (distance) C4'-P energy: -13.831 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -36.456 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -379.262897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.262897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.572702 (E_RNA) where: Base-Base interactions energy: -249.772 where: short stacking energy: -114.982 Base-Backbone interact. energy: -0.077 local terms energy: -129.723026 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -37.579 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: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -363.016709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.016709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.273734 (E_RNA) where: Base-Base interactions energy: -242.538 where: short stacking energy: -108.749 Base-Backbone interact. energy: -1.544 local terms energy: -119.191350 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -33.203 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -363.919297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.919297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.350418 (E_RNA) where: Base-Base interactions energy: -243.868 where: short stacking energy: -111.603 Base-Backbone interact. energy: -0.004 local terms energy: -120.478870 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -34.880 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: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -345.641316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.641316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.907816 (E_RNA) where: Base-Base interactions energy: -239.873 where: short stacking energy: -111.962 Base-Backbone interact. energy: -0.917 local terms energy: -105.117882 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -30.821 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -336.585742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.585742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.829091 (E_RNA) where: Base-Base interactions energy: -230.454 where: short stacking energy: -95.187 Base-Backbone interact. energy: -0.422 local terms energy: -105.952990 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -29.955 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: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -344.656515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.656515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.175892 (E_RNA) where: Base-Base interactions energy: -234.310 where: short stacking energy: -102.877 Base-Backbone interact. energy: -0.520 local terms energy: -110.346194 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -32.224 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: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -317.309686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.309686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.634941 (E_RNA) where: Base-Base interactions energy: -218.525 where: short stacking energy: -94.938 Base-Backbone interact. energy: -0.076 local terms energy: -99.033865 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -28.183 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: 384 Temperature: 0.900000 Total energy: -392.368350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.368350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.498124 (E_RNA) where: Base-Base interactions energy: -263.753 where: short stacking energy: -111.128 Base-Backbone interact. energy: -0.001 local terms energy: -128.743582 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -381.582169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.582169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.724521 (E_RNA) where: Base-Base interactions energy: -256.634 where: short stacking energy: -114.225 Base-Backbone interact. energy: -1.037 local terms energy: -124.053180 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -370.773957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.773957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.020831 (E_RNA) where: Base-Base interactions energy: -253.147 where: short stacking energy: -115.369 Base-Backbone interact. energy: -0.002 local terms energy: -117.871830 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -31.569 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -373.487236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.487236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.771987 (E_RNA) where: Base-Base interactions energy: -260.006 where: short stacking energy: -116.502 Base-Backbone interact. energy: -0.183 local terms energy: -113.583346 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -369.462103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.462103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.750120 (E_RNA) where: Base-Base interactions energy: -251.341 where: short stacking energy: -110.422 Base-Backbone interact. energy: -0.023 local terms energy: -118.385972 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -35.229 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -360.783512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.783512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.161754 (E_RNA) where: Base-Base interactions energy: -242.116 where: short stacking energy: -106.099 Base-Backbone interact. energy: -0.739 local terms energy: -118.306938 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -31.768 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: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -344.511353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.511353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.084806 (E_RNA) where: Base-Base interactions energy: -230.623 where: short stacking energy: -103.132 Base-Backbone interact. energy: -0.355 local terms energy: -114.106452 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -32.562 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -349.182700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.182700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.370909 (E_RNA) where: Base-Base interactions energy: -236.546 where: short stacking energy: -108.324 Base-Backbone interact. energy: -0.045 local terms energy: -112.780221 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -33.666 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: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -326.758536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.758536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.298750 (E_RNA) where: Base-Base interactions energy: -219.496 where: short stacking energy: -91.942 Base-Backbone interact. energy: -0.728 local terms energy: -107.074903 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -27.785 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: 384 Temperature: 1.350000 Total energy: -340.876369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.876369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.073816 (E_RNA) where: Base-Base interactions energy: -227.844 where: short stacking energy: -101.668 Base-Backbone interact. energy: -0.014 local terms energy: -113.215963 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -31.308 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -391.284826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.284826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.478538 (E_RNA) where: Base-Base interactions energy: -273.659 where: short stacking energy: -118.103 Base-Backbone interact. energy: -0.112 local terms energy: -117.706915 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -35.220 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -382.779914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.779914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.019480 (E_RNA) where: Base-Base interactions energy: -261.646 where: short stacking energy: -119.431 Base-Backbone interact. energy: -0.001 local terms energy: -121.372274 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -386.845849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.845849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.243271 (E_RNA) where: Base-Base interactions energy: -263.007 where: short stacking energy: -115.022 Base-Backbone interact. energy: -0.083 local terms energy: -124.154032 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -33.689 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -371.505214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.505214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.576576 (E_RNA) where: Base-Base interactions energy: -254.972 where: short stacking energy: -114.777 Base-Backbone interact. energy: -1.076 local terms energy: -115.528771 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -361.119207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.119207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.535232 (E_RNA) where: Base-Base interactions energy: -251.800 where: short stacking energy: -118.367 Base-Backbone interact. energy: -0.016 local terms energy: -109.718714 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -35.184 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -361.172861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.172861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.443495 (E_RNA) where: Base-Base interactions energy: -242.339 where: short stacking energy: -111.457 Base-Backbone interact. energy: -0.434 local terms energy: -118.669720 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -34.325 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -348.800067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.800067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.134553 (E_RNA) where: Base-Base interactions energy: -240.718 where: short stacking energy: -104.103 Base-Backbone interact. energy: -0.033 local terms energy: -108.383217 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -33.278 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -341.169230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.169230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.274834 (E_RNA) where: Base-Base interactions energy: -250.171 where: short stacking energy: -103.293 Base-Backbone interact. energy: -0.156 local terms energy: -90.947431 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -5.260 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -31.192 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -328.434687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.434687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.870752 (E_RNA) where: Base-Base interactions energy: -226.935 where: short stacking energy: -99.110 Base-Backbone interact. energy: -0.032 local terms energy: -101.904010 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -29.069 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: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -317.807940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.807940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.323817 (E_RNA) where: Base-Base interactions energy: -213.320 where: short stacking energy: -97.993 Base-Backbone interact. energy: -0.003 local terms energy: -105.000370 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -30.207 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: 386 Temperature: 0.900000 Total energy: -395.198141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.198141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.425784 (E_RNA) where: Base-Base interactions energy: -263.826 where: short stacking energy: -111.196 Base-Backbone interact. energy: -0.003 local terms energy: -131.596422 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -388.841399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.841399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.130673 (E_RNA) where: Base-Base interactions energy: -270.012 where: short stacking energy: -118.018 Base-Backbone interact. energy: -0.954 local terms energy: -118.164740 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -365.617370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.617370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.960295 (E_RNA) where: Base-Base interactions energy: -250.271 where: short stacking energy: -112.465 Base-Backbone interact. energy: -0.300 local terms energy: -115.389145 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -33.453 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -369.077299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.077299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.480269 (E_RNA) where: Base-Base interactions energy: -246.838 where: short stacking energy: -99.494 Base-Backbone interact. energy: -0.115 local terms energy: -122.526523 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -30.706 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -366.415432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.415432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.449090 (E_RNA) where: Base-Base interactions energy: -245.887 where: short stacking energy: -112.259 Base-Backbone interact. energy: -0.042 local terms energy: -120.519701 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -35.739 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -359.000990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.000990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.250240 (E_RNA) where: Base-Base interactions energy: -244.097 where: short stacking energy: -113.301 Base-Backbone interact. energy: -0.023 local terms energy: -115.130128 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -34.986 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: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -354.970123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.970123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.126674 (E_RNA) where: Base-Base interactions energy: -238.733 where: short stacking energy: -103.180 Base-Backbone interact. energy: -0.705 local terms energy: -115.689054 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -343.805189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.805189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.914899 (E_RNA) where: Base-Base interactions energy: -226.641 where: short stacking energy: -99.678 Base-Backbone interact. energy: -0.311 local terms energy: -116.963082 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -30.127 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: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -324.516038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.516038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.965768 (E_RNA) where: Base-Base interactions energy: -221.354 where: short stacking energy: -85.304 Base-Backbone interact. energy: -1.493 local terms energy: -102.118496 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -28.468 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -337.097609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.097609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.354856 (E_RNA) where: Base-Base interactions energy: -232.108 where: short stacking energy: -95.500 Base-Backbone interact. energy: -0.002 local terms energy: -105.244308 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -33.362 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: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -389.286882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.286882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.682500 (E_RNA) where: Base-Base interactions energy: -258.828 where: short stacking energy: -120.155 Base-Backbone interact. energy: -0.036 local terms energy: -130.818385 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -383.373625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.373625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.583843 (E_RNA) where: Base-Base interactions energy: -261.695 where: short stacking energy: -114.830 Base-Backbone interact. energy: -0.408 local terms energy: -121.480978 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -35.545 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: 387 Temperature: 1.000000 Total energy: -370.995431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.995431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.212664 (E_RNA) where: Base-Base interactions energy: -253.716 where: short stacking energy: -111.309 Base-Backbone interact. energy: 0.488 local terms energy: -117.984934 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -32.602 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -367.671196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.671196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.952018 (E_RNA) where: Base-Base interactions energy: -249.141 where: short stacking energy: -108.459 Base-Backbone interact. energy: -0.310 local terms energy: -118.501129 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -32.198 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: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -368.823055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.823055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.907740 (E_RNA) where: Base-Base interactions energy: -262.014 where: short stacking energy: -117.723 Base-Backbone interact. energy: -0.004 local terms energy: -106.889441 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -34.576 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: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -351.217963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.217963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.828145 (E_RNA) where: Base-Base interactions energy: -240.076 where: short stacking energy: -102.174 Base-Backbone interact. energy: -0.532 local terms energy: -111.219348 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -32.873 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: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -348.656458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.656458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.738619 (E_RNA) where: Base-Base interactions energy: -237.928 where: short stacking energy: -105.477 Base-Backbone interact. energy: -0.116 local terms energy: -110.694599 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -28.900 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: 387 Temperature: 1.250000 Total energy: -352.842242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.842242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.462142 (E_RNA) where: Base-Base interactions energy: -251.820 where: short stacking energy: -116.270 Base-Backbone interact. energy: -0.022 local terms energy: -101.620184 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -32.935 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: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -320.471480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.471480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.575327 (E_RNA) where: Base-Base interactions energy: -226.540 where: short stacking energy: -92.660 Base-Backbone interact. energy: -0.274 local terms energy: -93.761362 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -23.393 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: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -326.573202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.573202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.898032 (E_RNA) where: Base-Base interactions energy: -226.146 where: short stacking energy: -104.216 Base-Backbone interact. energy: -0.004 local terms energy: -100.747952 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -30.171 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -391.842236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.842236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.250215 (E_RNA) where: Base-Base interactions energy: -267.876 where: short stacking energy: -127.731 Base-Backbone interact. energy: -0.031 local terms energy: -124.342327 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -393.520161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.520161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.614874 (E_RNA) where: Base-Base interactions energy: -272.010 where: short stacking energy: -125.123 Base-Backbone interact. energy: -0.003 local terms energy: -121.602107 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -35.056 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: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -380.574298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.574298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.701385 (E_RNA) where: Base-Base interactions energy: -258.970 where: short stacking energy: -118.370 Base-Backbone interact. energy: 0.463 local terms energy: -122.194191 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -357.769801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.769801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.077357 (E_RNA) where: Base-Base interactions energy: -239.841 where: short stacking energy: -110.930 Base-Backbone interact. energy: -0.358 local terms energy: -117.877964 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -28.831 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -367.155084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.155084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.397459 (E_RNA) where: Base-Base interactions energy: -246.706 where: short stacking energy: -110.029 Base-Backbone interact. energy: -0.003 local terms energy: -120.688613 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -344.052521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.052521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.265922 (E_RNA) where: Base-Base interactions energy: -239.620 where: short stacking energy: -106.042 Base-Backbone interact. energy: -0.027 local terms energy: -104.618343 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -32.187 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: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -357.161359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.161359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.314806 (E_RNA) where: Base-Base interactions energy: -248.558 where: short stacking energy: -111.515 Base-Backbone interact. energy: -0.000 local terms energy: -108.756553 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -332.887066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.887066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.145142 (E_RNA) where: Base-Base interactions energy: -223.526 where: short stacking energy: -95.754 Base-Backbone interact. energy: -0.187 local terms energy: -109.432689 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -30.954 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -331.167422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.167422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.839288 (E_RNA) where: Base-Base interactions energy: -222.546 where: short stacking energy: -97.575 Base-Backbone interact. energy: -1.013 local terms energy: -108.280964 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -26.316 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -327.238676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.238676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.503204 (E_RNA) where: Base-Base interactions energy: -226.771 where: short stacking energy: -95.249 Base-Backbone interact. energy: -0.014 local terms energy: -100.717821 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -14.545 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -27.017 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: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -396.670290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.670290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.827700 (E_RNA) where: Base-Base interactions energy: -265.501 where: short stacking energy: -118.906 Base-Backbone interact. energy: -0.106 local terms energy: -131.220720 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -36.319 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -372.942199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.942199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.104255 (E_RNA) where: Base-Base interactions energy: -252.858 where: short stacking energy: -110.234 Base-Backbone interact. energy: -0.099 local terms energy: -120.147414 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -373.936121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.936121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.195418 (E_RNA) where: Base-Base interactions energy: -251.960 where: short stacking energy: -109.845 Base-Backbone interact. energy: -0.953 local terms energy: -121.282371 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -34.366 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: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -369.804138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.804138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.843207 (E_RNA) where: Base-Base interactions energy: -254.256 where: short stacking energy: -110.468 Base-Backbone interact. energy: -0.036 local terms energy: -115.551381 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -34.317 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: 389 Temperature: 1.100000 Total energy: -362.176365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.176365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.414405 (E_RNA) where: Base-Base interactions energy: -238.820 where: short stacking energy: -111.265 Base-Backbone interact. energy: 0.245 local terms energy: -123.839743 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -32.102 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: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -363.857070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.857070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.138864 (E_RNA) where: Base-Base interactions energy: -241.343 where: short stacking energy: -104.558 Base-Backbone interact. energy: -0.004 local terms energy: -122.791911 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -35.547 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: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -341.627512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.627512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.779672 (E_RNA) where: Base-Base interactions energy: -231.184 where: short stacking energy: -102.079 Base-Backbone interact. energy: -0.045 local terms energy: -110.551576 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -31.479 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: 389 Temperature: 1.250000 Total energy: -333.552712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.552712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.477492 (E_RNA) where: Base-Base interactions energy: -224.790 where: short stacking energy: -96.897 Base-Backbone interact. energy: -0.106 local terms energy: -109.581164 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -30.787 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -321.553076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.553076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.124913 (E_RNA) where: Base-Base interactions energy: -219.115 where: short stacking energy: -92.584 Base-Backbone interact. energy: -1.575 local terms energy: -101.434163 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -29.767 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -328.299240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.299240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.475530 (E_RNA) where: Base-Base interactions energy: -226.326 where: short stacking energy: -93.262 Base-Backbone interact. energy: -0.043 local terms energy: -102.106183 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -30.852 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -392.592066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.592066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.688223 (E_RNA) where: Base-Base interactions energy: -266.216 where: short stacking energy: -124.964 Base-Backbone interact. energy: -0.429 local terms energy: -126.042727 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -35.782 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: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -377.752043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.752043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.943879 (E_RNA) where: Base-Base interactions energy: -261.535 where: short stacking energy: -120.381 Base-Backbone interact. energy: -0.020 local terms energy: -116.389437 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -34.970 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -372.847523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.847523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.030645 (E_RNA) where: Base-Base interactions energy: -253.012 where: short stacking energy: -107.271 Base-Backbone interact. energy: -0.884 local terms energy: -119.134400 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -31.906 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -380.321826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.321826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.444364 (E_RNA) where: Base-Base interactions energy: -260.801 where: short stacking energy: -118.234 Base-Backbone interact. energy: -0.017 local terms energy: -119.626632 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -39.346 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: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -367.157020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.157020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.228576 (E_RNA) where: Base-Base interactions energy: -245.816 where: short stacking energy: -105.773 Base-Backbone interact. energy: -0.030 local terms energy: -121.382635 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -351.360472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.360472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.851812 (E_RNA) where: Base-Base interactions energy: -236.865 where: short stacking energy: -102.798 Base-Backbone interact. energy: 0.303 local terms energy: -115.290049 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -31.025 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: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -354.776946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.776946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.009052 (E_RNA) where: Base-Base interactions energy: -243.218 where: short stacking energy: -106.515 Base-Backbone interact. energy: -0.054 local terms energy: -111.737560 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -29.450 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: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -343.320961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.320961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.446548 (E_RNA) where: Base-Base interactions energy: -225.136 where: short stacking energy: -95.050 Base-Backbone interact. energy: -0.127 local terms energy: -118.183544 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -31.181 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -345.911699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.911699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.116907 (E_RNA) where: Base-Base interactions energy: -228.022 where: short stacking energy: -104.580 Base-Backbone interact. energy: 0.749 local terms energy: -118.843977 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -33.704 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -311.461070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.461070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.094491 (E_RNA) where: Base-Base interactions energy: -207.785 where: short stacking energy: -85.552 Base-Backbone interact. energy: -0.158 local terms energy: -104.151930 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -29.606 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -394.949442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.949442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.995661 (E_RNA) where: Base-Base interactions energy: -272.744 where: short stacking energy: -117.668 Base-Backbone interact. energy: -0.568 local terms energy: -121.683800 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -380.428618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.428618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.579031 (E_RNA) where: Base-Base interactions energy: -260.898 where: short stacking energy: -119.507 Base-Backbone interact. energy: -0.048 local terms energy: -119.633049 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -35.840 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: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -384.004519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.004519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.090224 (E_RNA) where: Base-Base interactions energy: -264.421 where: short stacking energy: -117.771 Base-Backbone interact. energy: -2.083 local terms energy: -117.586331 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -364.597399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.597399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.658795 (E_RNA) where: Base-Base interactions energy: -248.991 where: short stacking energy: -109.666 Base-Backbone interact. energy: -0.151 local terms energy: -115.517383 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -359.565737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.565737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.766758 (E_RNA) where: Base-Base interactions energy: -255.614 where: short stacking energy: -107.006 Base-Backbone interact. energy: -0.353 local terms energy: -103.799878 where: bonds (distance) C4'-P energy: -11.464 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -34.581 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: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -353.331967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.331967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.435821 (E_RNA) where: Base-Base interactions energy: -243.415 where: short stacking energy: -105.931 Base-Backbone interact. energy: -0.231 local terms energy: -109.789785 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -30.445 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: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -366.055026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.055026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.427511 (E_RNA) where: Base-Base interactions energy: -251.232 where: short stacking energy: -114.507 Base-Backbone interact. energy: -0.217 local terms energy: -114.978731 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -33.381 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: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -339.678510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.678510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.822570 (E_RNA) where: Base-Base interactions energy: -231.863 where: short stacking energy: -97.100 Base-Backbone interact. energy: -0.617 local terms energy: -107.342360 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -28.906 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: 391 Temperature: 1.300000 Total energy: -340.885042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.885042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.153014 (E_RNA) where: Base-Base interactions energy: -227.739 where: short stacking energy: -104.473 Base-Backbone interact. energy: -0.618 local terms energy: -112.796942 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -323.895252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.895252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.242349 (E_RNA) where: Base-Base interactions energy: -224.920 where: short stacking energy: -91.135 Base-Backbone interact. energy: -0.225 local terms energy: -99.097570 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -27.755 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: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -397.056667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.056667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.186031 (E_RNA) where: Base-Base interactions energy: -270.145 where: short stacking energy: -123.878 Base-Backbone interact. energy: -0.469 local terms energy: -126.571792 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -39.232 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: 392 Temperature: 0.950000 Total energy: -379.900248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.900248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.481035 (E_RNA) where: Base-Base interactions energy: -258.457 where: short stacking energy: -121.878 Base-Backbone interact. energy: -0.052 local terms energy: -121.971802 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -35.162 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: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -374.853721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.853721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.975292 (E_RNA) where: Base-Base interactions energy: -258.408 where: short stacking energy: -108.769 Base-Backbone interact. energy: -0.280 local terms energy: -116.287228 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -31.828 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -371.367018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.367018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.478875 (E_RNA) where: Base-Base interactions energy: -249.755 where: short stacking energy: -108.073 Base-Backbone interact. energy: -0.097 local terms energy: -121.627036 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -381.257252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.257252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.336579 (E_RNA) where: Base-Base interactions energy: -265.655 where: short stacking energy: -113.166 Base-Backbone interact. energy: -0.005 local terms energy: -115.675957 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -35.377 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: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -362.047711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.047711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.088906 (E_RNA) where: Base-Base interactions energy: -253.130 where: short stacking energy: -115.341 Base-Backbone interact. energy: -0.819 local terms energy: -108.140403 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -36.183 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: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -346.945592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.945592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.630458 (E_RNA) where: Base-Base interactions energy: -236.174 where: short stacking energy: -111.048 Base-Backbone interact. energy: -0.187 local terms energy: -111.269574 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -30.626 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: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -342.358107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.358107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.516438 (E_RNA) where: Base-Base interactions energy: -233.988 where: short stacking energy: -101.913 Base-Backbone interact. energy: -0.258 local terms energy: -109.270162 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -32.819 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -348.606284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.606284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.725545 (E_RNA) where: Base-Base interactions energy: -241.719 where: short stacking energy: -110.556 Base-Backbone interact. energy: -0.025 local terms energy: -106.981216 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -33.604 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -308.124697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.124697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.279388 (E_RNA) where: Base-Base interactions energy: -211.652 where: short stacking energy: -89.698 Base-Backbone interact. energy: -0.142 local terms energy: -96.485269 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -28.234 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: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -400.776582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.776582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.331786 (E_RNA) where: Base-Base interactions energy: -268.831 where: short stacking energy: -126.432 Base-Backbone interact. energy: -0.301 local terms energy: -132.199575 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -39.069 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: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -376.875819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.875819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.896542 (E_RNA) where: Base-Base interactions energy: -255.796 where: short stacking energy: -114.186 Base-Backbone interact. energy: -0.015 local terms energy: -121.085077 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -34.789 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: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -374.766607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.766607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.960286 (E_RNA) where: Base-Base interactions energy: -258.444 where: short stacking energy: -118.508 Base-Backbone interact. energy: -0.019 local terms energy: -116.496451 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -31.886 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: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -373.063369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.063369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.120741 (E_RNA) where: Base-Base interactions energy: -254.472 where: short stacking energy: -118.250 Base-Backbone interact. energy: -0.053 local terms energy: -118.595744 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -373.162064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.162064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.249649 (E_RNA) where: Base-Base interactions energy: -251.063 where: short stacking energy: -116.127 Base-Backbone interact. energy: -0.714 local terms energy: -121.473062 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -34.378 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -358.826666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.826666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.698297 (E_RNA) where: Base-Base interactions energy: -245.433 where: short stacking energy: -108.108 Base-Backbone interact. energy: -0.008 local terms energy: -114.258110 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -32.692 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -359.183606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.183606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.264321 (E_RNA) where: Base-Base interactions energy: -242.975 where: short stacking energy: -106.007 Base-Backbone interact. energy: -0.002 local terms energy: -116.287556 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -31.644 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -330.785874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.785874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.984545 (E_RNA) where: Base-Base interactions energy: -220.358 where: short stacking energy: -92.217 Base-Backbone interact. energy: -1.144 local terms energy: -109.483245 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -24.996 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -342.940248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.940248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.442790 (E_RNA) where: Base-Base interactions energy: -241.885 where: short stacking energy: -113.376 Base-Backbone interact. energy: 0.965 local terms energy: -102.522161 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -32.972 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: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -322.352230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.352230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.842815 (E_RNA) where: Base-Base interactions energy: -213.241 where: short stacking energy: -92.853 Base-Backbone interact. energy: -0.998 local terms energy: -108.603573 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -30.003 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -390.077773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.077773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.227312 (E_RNA) where: Base-Base interactions energy: -261.386 where: short stacking energy: -116.538 Base-Backbone interact. energy: -0.259 local terms energy: -128.582214 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -32.819 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: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -384.735876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.735876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.811483 (E_RNA) where: Base-Base interactions energy: -255.391 where: short stacking energy: -114.130 Base-Backbone interact. energy: -0.626 local terms energy: -128.794245 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -377.682975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.682975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.787801 (E_RNA) where: Base-Base interactions energy: -258.118 where: short stacking energy: -110.086 Base-Backbone interact. energy: -0.398 local terms energy: -119.271045 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -33.505 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -366.090544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.090544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.309180 (E_RNA) where: Base-Base interactions energy: -252.602 where: short stacking energy: -108.194 Base-Backbone interact. energy: -0.762 local terms energy: -112.945048 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -373.540413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.540413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.622327 (E_RNA) where: Base-Base interactions energy: -254.951 where: short stacking energy: -108.190 Base-Backbone interact. energy: -0.052 local terms energy: -118.619610 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -34.672 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: 1 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -358.574902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.574902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.647829 (E_RNA) where: Base-Base interactions energy: -247.414 where: short stacking energy: -109.146 Base-Backbone interact. energy: -0.217 local terms energy: -111.016489 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -32.770 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -352.582819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.582819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.754137 (E_RNA) where: Base-Base interactions energy: -233.260 where: short stacking energy: -101.524 Base-Backbone interact. energy: -0.605 local terms energy: -118.889551 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -31.436 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -331.769799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.769799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.000332 (E_RNA) where: Base-Base interactions energy: -226.128 where: short stacking energy: -98.934 Base-Backbone interact. energy: 0.344 local terms energy: -106.216854 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -326.946396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.946396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.051649 (E_RNA) where: Base-Base interactions energy: -224.779 where: short stacking energy: -102.766 Base-Backbone interact. energy: -0.255 local terms energy: -102.018006 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -27.593 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -327.778729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.778729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.059212 (E_RNA) where: Base-Base interactions energy: -215.041 where: short stacking energy: -91.190 Base-Backbone interact. energy: 0.031 local terms energy: -113.049567 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -30.191 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -389.482026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.482026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.546450 (E_RNA) where: Base-Base interactions energy: -267.060 where: short stacking energy: -118.822 Base-Backbone interact. energy: -1.114 local terms energy: -121.372040 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -34.302 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -380.856339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.856339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.965246 (E_RNA) where: Base-Base interactions energy: -259.374 where: short stacking energy: -113.151 Base-Backbone interact. energy: -0.645 local terms energy: -120.946273 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -34.818 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -383.329139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.329139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.435501 (E_RNA) where: Base-Base interactions energy: -253.254 where: short stacking energy: -119.036 Base-Backbone interact. energy: -0.869 local terms energy: -129.312672 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -35.292 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: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -340.235038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.235038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.396177 (E_RNA) where: Base-Base interactions energy: -239.334 where: short stacking energy: -102.295 Base-Backbone interact. energy: 0.735 local terms energy: -101.797884 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -28.446 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -355.108980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.108980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.202642 (E_RNA) where: Base-Base interactions energy: -242.785 where: short stacking energy: -107.307 Base-Backbone interact. energy: -0.320 local terms energy: -112.097530 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -35.932 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: 395 Temperature: 1.150000 Total energy: -374.336940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.336940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.582845 (E_RNA) where: Base-Base interactions energy: -258.776 where: short stacking energy: -115.008 Base-Backbone interact. energy: -0.271 local terms energy: -115.536822 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -36.572 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: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -344.485180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.485180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.575613 (E_RNA) where: Base-Base interactions energy: -239.899 where: short stacking energy: -96.557 Base-Backbone interact. energy: -0.012 local terms energy: -104.664965 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -29.600 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -351.626722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.626722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.811270 (E_RNA) where: Base-Base interactions energy: -246.251 where: short stacking energy: -105.648 Base-Backbone interact. energy: -0.054 local terms energy: -105.506836 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -35.747 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: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -336.321728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.321728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.564380 (E_RNA) where: Base-Base interactions energy: -234.030 where: short stacking energy: -99.481 Base-Backbone interact. energy: 0.775 local terms energy: -103.309380 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -31.560 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -303.208171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.208171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.645882 (E_RNA) where: Base-Base interactions energy: -201.742 where: short stacking energy: -84.308 Base-Backbone interact. energy: -0.002 local terms energy: -101.901090 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -31.331 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -393.766943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.766943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.860666 (E_RNA) where: Base-Base interactions energy: -261.113 where: short stacking energy: -121.674 Base-Backbone interact. energy: -0.274 local terms energy: -132.472926 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -382.494712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.494712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.534086 (E_RNA) where: Base-Base interactions energy: -253.541 where: short stacking energy: -115.815 Base-Backbone interact. energy: -0.531 local terms energy: -128.461802 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -33.425 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: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -390.306321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.306321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.023095 (E_RNA) where: Base-Base interactions energy: -268.391 where: short stacking energy: -119.513 Base-Backbone interact. energy: -0.205 local terms energy: -122.426912 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -39.005 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: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -370.777985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.777985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.218072 (E_RNA) where: Base-Base interactions energy: -254.547 where: short stacking energy: -110.975 Base-Backbone interact. energy: -0.050 local terms energy: -116.620412 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -355.505680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.505680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.675332 (E_RNA) where: Base-Base interactions energy: -242.370 where: short stacking energy: -108.431 Base-Backbone interact. energy: -0.172 local terms energy: -113.132629 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -31.481 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -362.897533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.897533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.176945 (E_RNA) where: Base-Base interactions energy: -244.943 where: short stacking energy: -108.829 Base-Backbone interact. energy: -0.614 local terms energy: -117.620238 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -35.792 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: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -355.149041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.149041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.808920 (E_RNA) where: Base-Base interactions energy: -232.996 where: short stacking energy: -106.059 Base-Backbone interact. energy: -0.030 local terms energy: -122.783093 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -33.061 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -335.379794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.379794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.629333 (E_RNA) where: Base-Base interactions energy: -225.968 where: short stacking energy: -104.962 Base-Backbone interact. energy: -0.433 local terms energy: -109.228919 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -31.091 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: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -340.278905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.278905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.772203 (E_RNA) where: Base-Base interactions energy: -233.391 where: short stacking energy: -103.501 Base-Backbone interact. energy: -0.001 local terms energy: -107.380727 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -34.537 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: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -335.124401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.124401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.329904 (E_RNA) where: Base-Base interactions energy: -226.686 where: short stacking energy: -101.299 Base-Backbone interact. energy: -1.206 local terms energy: -107.437731 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -30.054 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: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -396.844001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.844001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.060538 (E_RNA) where: Base-Base interactions energy: -270.306 where: short stacking energy: -123.717 Base-Backbone interact. energy: 0.072 local terms energy: -126.826814 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -35.673 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: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -385.879945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.879945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.965791 (E_RNA) where: Base-Base interactions energy: -262.141 where: short stacking energy: -115.986 Base-Backbone interact. energy: -0.003 local terms energy: -123.821437 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -33.277 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: 397 Temperature: 1.000000 Total energy: -379.960868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.960868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.589799 (E_RNA) where: Base-Base interactions energy: -252.085 where: short stacking energy: -118.211 Base-Backbone interact. energy: -0.187 local terms energy: -128.318164 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -380.420758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.420758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.733209 (E_RNA) where: Base-Base interactions energy: -257.564 where: short stacking energy: -120.636 Base-Backbone interact. energy: -0.624 local terms energy: -122.544263 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -359.171693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.171693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.581205 (E_RNA) where: Base-Base interactions energy: -238.511 where: short stacking energy: -106.493 Base-Backbone interact. energy: -0.569 local terms energy: -120.501097 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -32.598 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: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -360.767219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.767219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.867071 (E_RNA) where: Base-Base interactions energy: -248.368 where: short stacking energy: -113.536 Base-Backbone interact. energy: -0.022 local terms energy: -112.477248 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -340.478869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.478869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.614551 (E_RNA) where: Base-Base interactions energy: -240.612 where: short stacking energy: -102.980 Base-Backbone interact. energy: -0.031 local terms energy: -99.971888 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -32.982 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -335.771087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.771087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.235642 (E_RNA) where: Base-Base interactions energy: -230.256 where: short stacking energy: -103.587 Base-Backbone interact. energy: -0.382 local terms energy: -105.597829 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -27.899 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: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -343.372253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.372253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.523183 (E_RNA) where: Base-Base interactions energy: -240.654 where: short stacking energy: -103.060 Base-Backbone interact. energy: -0.103 local terms energy: -102.766117 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -322.071066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.071066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.378147 (E_RNA) where: Base-Base interactions energy: -223.676 where: short stacking energy: -93.948 Base-Backbone interact. energy: -0.557 local terms energy: -98.145039 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -26.171 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -393.634713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.634713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.777375 (E_RNA) where: Base-Base interactions energy: -266.932 where: short stacking energy: -123.495 Base-Backbone interact. energy: -1.078 local terms energy: -125.767741 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -379.829459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.829459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.002407 (E_RNA) where: Base-Base interactions energy: -263.883 where: short stacking energy: -123.022 Base-Backbone interact. energy: -0.738 local terms energy: -115.381649 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -34.871 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -373.514456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.514456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.212085 (E_RNA) where: Base-Base interactions energy: -246.933 where: short stacking energy: -105.263 Base-Backbone interact. energy: -0.587 local terms energy: -126.691690 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -376.018120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.018120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.054451 (E_RNA) where: Base-Base interactions energy: -259.770 where: short stacking energy: -109.612 Base-Backbone interact. energy: -0.100 local terms energy: -116.184463 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -366.656165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.656165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.863341 (E_RNA) where: Base-Base interactions energy: -249.379 where: short stacking energy: -109.237 Base-Backbone interact. energy: -0.149 local terms energy: -117.335488 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -34.513 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: 398 Temperature: 1.150000 Total energy: -361.641105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.641105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.067256 (E_RNA) where: Base-Base interactions energy: -251.537 where: short stacking energy: -111.330 Base-Backbone interact. energy: -0.088 local terms energy: -110.442104 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -34.845 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -350.052509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.052509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.522146 (E_RNA) where: Base-Base interactions energy: -240.843 where: short stacking energy: -112.053 Base-Backbone interact. energy: -0.003 local terms energy: -109.676110 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -31.973 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -334.358977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.358977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.763620 (E_RNA) where: Base-Base interactions energy: -237.584 where: short stacking energy: -106.637 Base-Backbone interact. energy: -0.135 local terms energy: -97.044565 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -28.437 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: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -339.497064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.497064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.538940 (E_RNA) where: Base-Base interactions energy: -232.484 where: short stacking energy: -104.190 Base-Backbone interact. energy: -0.029 local terms energy: -107.025987 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -31.661 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -329.367069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.367069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.551909 (E_RNA) where: Base-Base interactions energy: -225.262 where: short stacking energy: -104.552 Base-Backbone interact. energy: -0.251 local terms energy: -104.038537 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -32.063 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -395.266805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.266805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.311710 (E_RNA) where: Base-Base interactions energy: -266.538 where: short stacking energy: -121.508 Base-Backbone interact. energy: -0.686 local terms energy: -128.087280 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -389.408668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.408668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.615743 (E_RNA) where: Base-Base interactions energy: -266.273 where: short stacking energy: -121.945 Base-Backbone interact. energy: -0.217 local terms energy: -123.125280 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -36.874 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: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -378.781917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.781917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.834453 (E_RNA) where: Base-Base interactions energy: -254.292 where: short stacking energy: -114.118 Base-Backbone interact. energy: -0.238 local terms energy: -124.305360 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -32.238 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -380.913579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.913579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.201193 (E_RNA) where: Base-Base interactions energy: -260.012 where: short stacking energy: -107.563 Base-Backbone interact. energy: -0.591 local terms energy: -120.598435 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -32.950 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -363.522190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.522190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.874808 (E_RNA) where: Base-Base interactions energy: -243.790 where: short stacking energy: -108.860 Base-Backbone interact. energy: -0.630 local terms energy: -119.454884 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -30.666 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: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -346.835879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.835879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.145200 (E_RNA) where: Base-Base interactions energy: -233.169 where: short stacking energy: -104.298 Base-Backbone interact. energy: -0.008 local terms energy: -113.968175 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -345.340526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.340526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.450493 (E_RNA) where: Base-Base interactions energy: -237.975 where: short stacking energy: -105.114 Base-Backbone interact. energy: -0.137 local terms energy: -107.337913 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -31.963 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: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -334.177905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.177905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.509793 (E_RNA) where: Base-Base interactions energy: -229.108 where: short stacking energy: -98.310 Base-Backbone interact. energy: -0.022 local terms energy: -106.379607 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -324.894550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.894550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.055655 (E_RNA) where: Base-Base interactions energy: -230.519 where: short stacking energy: -102.310 Base-Backbone interact. energy: -0.004 local terms energy: -94.531816 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -29.030 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: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -329.010172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.010172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.603817 (E_RNA) where: Base-Base interactions energy: -217.186 where: short stacking energy: -95.016 Base-Backbone interact. energy: -0.023 local terms energy: -112.394653 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -29.128 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -396.380348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.380348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.479862 (E_RNA) where: Base-Base interactions energy: -269.602 where: short stacking energy: -118.846 Base-Backbone interact. energy: -0.014 local terms energy: -126.863122 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -35.623 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: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -381.424214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.424214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.478722 (E_RNA) where: Base-Base interactions energy: -262.222 where: short stacking energy: -110.894 Base-Backbone interact. energy: -0.057 local terms energy: -119.199034 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -33.045 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -381.689857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.689857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.935820 (E_RNA) where: Base-Base interactions energy: -249.594 where: short stacking energy: -113.086 Base-Backbone interact. energy: -0.005 local terms energy: -132.336814 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -375.635875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.635875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.852164 (E_RNA) where: Base-Base interactions energy: -258.707 where: short stacking energy: -109.734 Base-Backbone interact. energy: -0.007 local terms energy: -117.138401 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -32.411 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: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -367.415704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.415704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.445459 (E_RNA) where: Base-Base interactions energy: -250.348 where: short stacking energy: -103.506 Base-Backbone interact. energy: -0.305 local terms energy: -116.792107 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -353.575960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.575960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.095613 (E_RNA) where: Base-Base interactions energy: -241.832 where: short stacking energy: -107.245 Base-Backbone interact. energy: -2.471 local terms energy: -109.792808 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -33.222 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: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -315.201827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.201827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.514287 (E_RNA) where: Base-Base interactions energy: -210.131 where: short stacking energy: -95.777 Base-Backbone interact. energy: 0.300 local terms energy: -107.684215 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -23.587 Dist. restrs. and SS energy: 2.312 (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: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -333.821317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.821317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.178362 (E_RNA) where: Base-Base interactions energy: -230.322 where: short stacking energy: -88.486 Base-Backbone interact. energy: 0.397 local terms energy: -104.253136 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -31.159 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -346.788793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.788793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.990611 (E_RNA) where: Base-Base interactions energy: -233.429 where: short stacking energy: -101.797 Base-Backbone interact. energy: 0.506 local terms energy: -114.067588 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -34.365 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: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -314.543965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.543965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.231246 (E_RNA) where: Base-Base interactions energy: -218.712 where: short stacking energy: -96.556 Base-Backbone interact. energy: -0.262 local terms energy: -96.256888 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -13.729 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -29.556 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: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -400.359170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.359170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.432378 (E_RNA) where: Base-Base interactions energy: -266.917 where: short stacking energy: -119.861 Base-Backbone interact. energy: -0.014 local terms energy: -133.501303 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -37.372 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: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -390.364818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.364818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.654411 (E_RNA) where: Base-Base interactions energy: -264.616 where: short stacking energy: -119.714 Base-Backbone interact. energy: 0.237 local terms energy: -126.274991 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -36.002 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: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -371.535662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.535662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.837767 (E_RNA) where: Base-Base interactions energy: -253.458 where: short stacking energy: -108.716 Base-Backbone interact. energy: -0.607 local terms energy: -117.773165 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -36.964 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: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -367.723282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.723282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.926847 (E_RNA) where: Base-Base interactions energy: -249.029 where: short stacking energy: -109.777 Base-Backbone interact. energy: -1.054 local terms energy: -117.843797 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -370.293483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.293483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.517342 (E_RNA) where: Base-Base interactions energy: -246.715 where: short stacking energy: -106.941 Base-Backbone interact. energy: -0.352 local terms energy: -123.450574 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -35.440 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: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -351.342748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.342748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.574838 (E_RNA) where: Base-Base interactions energy: -242.860 where: short stacking energy: -107.281 Base-Backbone interact. energy: -0.009 local terms energy: -108.705815 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -31.238 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: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -350.462891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.462891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.553914 (E_RNA) where: Base-Base interactions energy: -243.023 where: short stacking energy: -105.030 Base-Backbone interact. energy: -0.046 local terms energy: -107.484494 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -29.183 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -343.682816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.682816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.874104 (E_RNA) where: Base-Base interactions energy: -232.468 where: short stacking energy: -104.568 Base-Backbone interact. energy: -0.157 local terms energy: -111.249148 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -31.688 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -328.502526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.502526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.698939 (E_RNA) where: Base-Base interactions energy: -224.949 where: short stacking energy: -99.004 Base-Backbone interact. energy: -0.300 local terms energy: -103.450097 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -31.272 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: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -328.659094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.659094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.015236 (E_RNA) where: Base-Base interactions energy: -227.377 where: short stacking energy: -89.795 Base-Backbone interact. energy: -0.085 local terms energy: -101.553213 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -29.124 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -389.082298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.082298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.221746 (E_RNA) where: Base-Base interactions energy: -260.741 where: short stacking energy: -114.613 Base-Backbone interact. energy: -0.745 local terms energy: -127.735777 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -35.038 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: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -389.374586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.374586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.443284 (E_RNA) where: Base-Base interactions energy: -265.961 where: short stacking energy: -125.938 Base-Backbone interact. energy: -1.184 local terms energy: -122.298709 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -32.991 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -373.238308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.238308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.409242 (E_RNA) where: Base-Base interactions energy: -255.046 where: short stacking energy: -108.277 Base-Backbone interact. energy: -0.071 local terms energy: -118.291545 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -369.229228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.229228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.266507 (E_RNA) where: Base-Base interactions energy: -250.919 where: short stacking energy: -110.118 Base-Backbone interact. energy: 0.379 local terms energy: -118.726454 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -32.299 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: 402 Temperature: 1.100000 Total energy: -356.654898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.654898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.725536 (E_RNA) where: Base-Base interactions energy: -248.737 where: short stacking energy: -111.050 Base-Backbone interact. energy: -0.004 local terms energy: -107.984246 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -32.155 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -355.108317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.108317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.158266 (E_RNA) where: Base-Base interactions energy: -247.420 where: short stacking energy: -106.556 Base-Backbone interact. energy: -0.855 local terms energy: -106.883139 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -30.213 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -350.651622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.651622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.690787 (E_RNA) where: Base-Base interactions energy: -234.279 where: short stacking energy: -103.658 Base-Backbone interact. energy: -0.092 local terms energy: -116.319109 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -29.902 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -335.493286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.493286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.705645 (E_RNA) where: Base-Base interactions energy: -228.440 where: short stacking energy: -102.377 Base-Backbone interact. energy: -0.231 local terms energy: -107.034870 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -30.764 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: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -337.697209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.697209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.976299 (E_RNA) where: Base-Base interactions energy: -235.020 where: short stacking energy: -102.994 Base-Backbone interact. energy: -0.082 local terms energy: -102.874995 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -12.532 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -32.684 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: 402 Temperature: 1.350000 Total energy: -328.400709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.400709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.918481 (E_RNA) where: Base-Base interactions energy: -232.703 where: short stacking energy: -99.885 Base-Backbone interact. energy: -0.030 local terms energy: -96.185782 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -28.048 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -389.661567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.661567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.901381 (E_RNA) where: Base-Base interactions energy: -264.640 where: short stacking energy: -118.736 Base-Backbone interact. energy: -0.747 local terms energy: -124.514626 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -392.239553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.239553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.280422 (E_RNA) where: Base-Base interactions energy: -264.781 where: short stacking energy: -116.960 Base-Backbone interact. energy: -0.718 local terms energy: -126.781822 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -39.566 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: 403 Temperature: 1.000000 Total energy: -377.880085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.880085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.108211 (E_RNA) where: Base-Base interactions energy: -251.343 where: short stacking energy: -109.484 Base-Backbone interact. energy: -0.003 local terms energy: -126.761811 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -37.431 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: 403 Temperature: 1.050000 Total energy: -373.991623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.991623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.231056 (E_RNA) where: Base-Base interactions energy: -253.174 where: short stacking energy: -114.672 Base-Backbone interact. energy: -0.444 local terms energy: -120.613254 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -34.500 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: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -364.752510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.752510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.121108 (E_RNA) where: Base-Base interactions energy: -253.302 where: short stacking energy: -116.268 Base-Backbone interact. energy: -0.046 local terms energy: -111.773593 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -11.698 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -35.070 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: 403 Temperature: 1.150000 Total energy: -344.874395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.874395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.049370 (E_RNA) where: Base-Base interactions energy: -235.966 where: short stacking energy: -97.769 Base-Backbone interact. energy: -0.274 local terms energy: -108.808715 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -30.149 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -353.175441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.175441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.312808 (E_RNA) where: Base-Base interactions energy: -237.650 where: short stacking energy: -101.355 Base-Backbone interact. energy: -0.002 local terms energy: -115.660407 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -31.932 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: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -352.026912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.026912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.191138 (E_RNA) where: Base-Base interactions energy: -243.370 where: short stacking energy: -105.321 Base-Backbone interact. energy: -0.021 local terms energy: -108.800047 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -31.622 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -322.740878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.740878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.001859 (E_RNA) where: Base-Base interactions energy: -229.187 where: short stacking energy: -103.340 Base-Backbone interact. energy: -0.051 local terms energy: -97.764091 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -13.082 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -27.901 Dist. restrs. and SS energy: 4.261 (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: 403 Temperature: 1.350000 Total energy: -334.248358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.248358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.446689 (E_RNA) where: Base-Base interactions energy: -235.469 where: short stacking energy: -94.015 Base-Backbone interact. energy: -0.121 local terms energy: -98.856670 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -31.502 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: 404 Temperature: 0.900000 Total energy: -395.542169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.542169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.570584 (E_RNA) where: Base-Base interactions energy: -270.957 where: short stacking energy: -122.541 Base-Backbone interact. energy: -0.749 local terms energy: -123.864867 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -38.954 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: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -370.758594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.758594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.783850 (E_RNA) where: Base-Base interactions energy: -249.384 where: short stacking energy: -109.615 Base-Backbone interact. energy: -0.041 local terms energy: -121.358814 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -33.692 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -381.934589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.934589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.102066 (E_RNA) where: Base-Base interactions energy: -265.504 where: short stacking energy: -117.006 Base-Backbone interact. energy: -0.047 local terms energy: -116.551766 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -33.966 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: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -374.378972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.378972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.718100 (E_RNA) where: Base-Base interactions energy: -249.861 where: short stacking energy: -106.792 Base-Backbone interact. energy: 0.545 local terms energy: -125.401878 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -35.211 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: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -364.180296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.180296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.338397 (E_RNA) where: Base-Base interactions energy: -245.771 where: short stacking energy: -110.391 Base-Backbone interact. energy: -0.029 local terms energy: -118.538417 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -33.505 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: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -349.581122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.581122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.673670 (E_RNA) where: Base-Base interactions energy: -250.263 where: short stacking energy: -102.164 Base-Backbone interact. energy: -0.195 local terms energy: -99.215275 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -7.763 tors. eta vs tors. theta energy: -26.428 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: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -350.938876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.938876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.308591 (E_RNA) where: Base-Base interactions energy: -235.943 where: short stacking energy: -106.827 Base-Backbone interact. energy: -0.002 local terms energy: -115.363721 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -33.581 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: 404 Temperature: 1.250000 Total energy: -348.640268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.640268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.904701 (E_RNA) where: Base-Base interactions energy: -231.186 where: short stacking energy: -95.454 Base-Backbone interact. energy: -0.221 local terms energy: -117.496841 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -32.955 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: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -344.237902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.237902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.676271 (E_RNA) where: Base-Base interactions energy: -233.629 where: short stacking energy: -102.706 Base-Backbone interact. energy: -0.259 local terms energy: -110.788252 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -28.973 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: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -326.006544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.006544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.309535 (E_RNA) where: Base-Base interactions energy: -235.779 where: short stacking energy: -102.705 Base-Backbone interact. energy: -0.026 local terms energy: -90.505212 where: bonds (distance) C4'-P energy: -12.092 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -26.521 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -398.968418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.968418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.051392 (E_RNA) where: Base-Base interactions energy: -266.017 where: short stacking energy: -123.454 Base-Backbone interact. energy: -0.026 local terms energy: -133.008298 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -38.704 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: 405 Temperature: 0.950000 Total energy: -391.721539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.721539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.899676 (E_RNA) where: Base-Base interactions energy: -268.503 where: short stacking energy: -122.485 Base-Backbone interact. energy: -0.032 local terms energy: -123.363924 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -36.985 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: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -373.517014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.517014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.870857 (E_RNA) where: Base-Base interactions energy: -255.112 where: short stacking energy: -110.206 Base-Backbone interact. energy: -0.399 local terms energy: -118.360016 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -33.927 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: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -370.298866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.298866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.495173 (E_RNA) where: Base-Base interactions energy: -251.296 where: short stacking energy: -117.347 Base-Backbone interact. energy: -0.167 local terms energy: -119.031655 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -32.765 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: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -370.390858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.390858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.701480 (E_RNA) where: Base-Base interactions energy: -246.679 where: short stacking energy: -111.935 Base-Backbone interact. energy: -0.004 local terms energy: -124.018263 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -37.853 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: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -347.763374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.763374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.209107 (E_RNA) where: Base-Base interactions energy: -246.247 where: short stacking energy: -106.218 Base-Backbone interact. energy: -0.107 local terms energy: -101.855466 where: bonds (distance) C4'-P energy: -11.405 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -28.137 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -347.560103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.560103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.970397 (E_RNA) where: Base-Base interactions energy: -238.933 where: short stacking energy: -109.286 Base-Backbone interact. energy: -0.031 local terms energy: -109.006736 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -30.566 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: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -349.634533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.634533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.696385 (E_RNA) where: Base-Base interactions energy: -236.007 where: short stacking energy: -103.246 Base-Backbone interact. energy: -0.245 local terms energy: -113.443869 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -33.764 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -337.623499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.623499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.932887 (E_RNA) where: Base-Base interactions energy: -227.975 where: short stacking energy: -99.050 Base-Backbone interact. energy: -0.002 local terms energy: -109.955697 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -30.398 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -317.534325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.534325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.716906 (E_RNA) where: Base-Base interactions energy: -219.400 where: short stacking energy: -93.990 Base-Backbone interact. energy: -0.014 local terms energy: -98.303048 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -32.115 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -381.595917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.595917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.626338 (E_RNA) where: Base-Base interactions energy: -252.804 where: short stacking energy: -109.403 Base-Backbone interact. energy: -0.026 local terms energy: -128.796098 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -32.082 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: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -389.803984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.803984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.917495 (E_RNA) where: Base-Base interactions energy: -267.637 where: short stacking energy: -120.180 Base-Backbone interact. energy: -0.433 local terms energy: -121.847228 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -36.240 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: 406 Temperature: 1.000000 Total energy: -374.198802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.198802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.375986 (E_RNA) where: Base-Base interactions energy: -259.900 where: short stacking energy: -115.476 Base-Backbone interact. energy: -0.021 local terms energy: -114.455198 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -36.788 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: 406 Temperature: 1.050000 Total energy: -366.895255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.895255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.993185 (E_RNA) where: Base-Base interactions energy: -250.613 where: short stacking energy: -121.755 Base-Backbone interact. energy: -0.477 local terms energy: -115.903162 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -38.830 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: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -360.796149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.796149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.589004 (E_RNA) where: Base-Base interactions energy: -242.099 where: short stacking energy: -113.021 Base-Backbone interact. energy: 0.650 local terms energy: -120.140599 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -35.459 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: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -364.128056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.128056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.387365 (E_RNA) where: Base-Base interactions energy: -252.135 where: short stacking energy: -116.609 Base-Backbone interact. energy: -0.316 local terms energy: -111.936313 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -37.877 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: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -357.530333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.530333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.875219 (E_RNA) where: Base-Base interactions energy: -244.312 where: short stacking energy: -106.067 Base-Backbone interact. energy: -0.231 local terms energy: -113.332867 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -343.333399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.333399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.456248 (E_RNA) where: Base-Base interactions energy: -234.174 where: short stacking energy: -100.199 Base-Backbone interact. energy: -0.741 local terms energy: -108.541507 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -30.605 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: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -333.965863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.965863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.293558 (E_RNA) where: Base-Base interactions energy: -226.642 where: short stacking energy: -94.904 Base-Backbone interact. energy: -0.772 local terms energy: -106.880000 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -30.434 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -327.125137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.125137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.658470 (E_RNA) where: Base-Base interactions energy: -222.854 where: short stacking energy: -100.449 Base-Backbone interact. energy: -0.129 local terms energy: -104.675089 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -28.782 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -391.768703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.768703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.816279 (E_RNA) where: Base-Base interactions energy: -264.808 where: short stacking energy: -119.539 Base-Backbone interact. energy: -0.021 local terms energy: -126.986646 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -386.547828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.547828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.734944 (E_RNA) where: Base-Base interactions energy: -267.383 where: short stacking energy: -119.898 Base-Backbone interact. energy: -0.633 local terms energy: -118.719409 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -388.442289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.442289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.841162 (E_RNA) where: Base-Base interactions energy: -267.060 where: short stacking energy: -126.364 Base-Backbone interact. energy: -0.244 local terms energy: -121.537203 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -32.967 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -374.397312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.397312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.477360 (E_RNA) where: Base-Base interactions energy: -254.715 where: short stacking energy: -109.224 Base-Backbone interact. energy: -1.060 local terms energy: -118.702961 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -33.031 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: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -353.414473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.414473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.501806 (E_RNA) where: Base-Base interactions energy: -242.224 where: short stacking energy: -108.575 Base-Backbone interact. energy: 0.300 local terms energy: -111.577376 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -31.393 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: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -367.641147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.641147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.814651 (E_RNA) where: Base-Base interactions energy: -248.504 where: short stacking energy: -112.664 Base-Backbone interact. energy: -0.020 local terms energy: -119.289921 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -37.259 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: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -348.568402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.568402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.787709 (E_RNA) where: Base-Base interactions energy: -237.385 where: short stacking energy: -101.621 Base-Backbone interact. energy: -0.040 local terms energy: -111.362622 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -32.925 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -351.611687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.611687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.082981 (E_RNA) where: Base-Base interactions energy: -238.479 where: short stacking energy: -111.602 Base-Backbone interact. energy: -0.165 local terms energy: -113.439148 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -340.269669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.269669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.276004 (E_RNA) where: Base-Base interactions energy: -230.675 where: short stacking energy: -99.237 Base-Backbone interact. energy: -0.002 local terms energy: -110.599852 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -34.274 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -333.067119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.067119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.458122 (E_RNA) where: Base-Base interactions energy: -226.339 where: short stacking energy: -97.151 Base-Backbone interact. energy: -0.005 local terms energy: -107.114351 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -29.115 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -392.430744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.430744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.512077 (E_RNA) where: Base-Base interactions energy: -267.376 where: short stacking energy: -122.266 Base-Backbone interact. energy: -0.453 local terms energy: -124.682831 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -35.198 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: 408 Temperature: 0.950000 Total energy: -375.966026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.966026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.139413 (E_RNA) where: Base-Base interactions energy: -247.443 where: short stacking energy: -112.090 Base-Backbone interact. energy: -0.037 local terms energy: -128.659327 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -364.864164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.864164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.117267 (E_RNA) where: Base-Base interactions energy: -244.424 where: short stacking energy: -106.611 Base-Backbone interact. energy: -0.720 local terms energy: -119.972948 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -31.326 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -364.695607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.695607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.976763 (E_RNA) where: Base-Base interactions energy: -251.184 where: short stacking energy: -114.942 Base-Backbone interact. energy: -0.015 local terms energy: -113.777723 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -31.272 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: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -361.554690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.554690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.976624 (E_RNA) where: Base-Base interactions energy: -251.530 where: short stacking energy: -108.062 Base-Backbone interact. energy: 1.058 local terms energy: -111.503921 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -31.347 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: 408 Temperature: 1.150000 Total energy: -345.197929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.197929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.596613 (E_RNA) where: Base-Base interactions energy: -231.624 where: short stacking energy: -98.958 Base-Backbone interact. energy: 0.459 local terms energy: -114.430869 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -27.448 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -354.236633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.236633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.236633 (E_RNA) where: Base-Base interactions energy: -240.134 where: short stacking energy: -105.307 Base-Backbone interact. energy: -0.061 local terms energy: -114.041230 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -327.281565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.281565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.312183 (E_RNA) where: Base-Base interactions energy: -228.012 where: short stacking energy: -88.423 Base-Backbone interact. energy: -0.217 local terms energy: -99.083494 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -31.699 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -337.903114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.903114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.156034 (E_RNA) where: Base-Base interactions energy: -225.802 where: short stacking energy: -97.719 Base-Backbone interact. energy: -0.014 local terms energy: -112.340745 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -29.196 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: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -324.748237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.748237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.111202 (E_RNA) where: Base-Base interactions energy: -226.725 where: short stacking energy: -102.563 Base-Backbone interact. energy: -0.402 local terms energy: -97.983975 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -35.230 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: 409 Temperature: 0.900000 Total energy: -393.992263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.992263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.116142 (E_RNA) where: Base-Base interactions energy: -269.998 where: short stacking energy: -118.997 Base-Backbone interact. energy: -0.108 local terms energy: -124.009954 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -36.170 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: 409 Temperature: 0.950000 Total energy: -376.370368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.370368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.514154 (E_RNA) where: Base-Base interactions energy: -259.919 where: short stacking energy: -117.906 Base-Backbone interact. energy: 0.085 local terms energy: -116.680105 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -34.155 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: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -378.941891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.941891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.986184 (E_RNA) where: Base-Base interactions energy: -257.832 where: short stacking energy: -110.005 Base-Backbone interact. energy: -0.306 local terms energy: -120.848026 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -32.985 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: 409 Temperature: 1.050000 Total energy: -355.961802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.961802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.372206 (E_RNA) where: Base-Base interactions energy: -236.640 where: short stacking energy: -105.538 Base-Backbone interact. energy: -0.045 local terms energy: -119.687198 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -32.594 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -356.615498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.615498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.800357 (E_RNA) where: Base-Base interactions energy: -236.315 where: short stacking energy: -109.988 Base-Backbone interact. energy: -0.445 local terms energy: -120.041002 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -33.203 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: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -354.079483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.079483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.532601 (E_RNA) where: Base-Base interactions energy: -243.479 where: short stacking energy: -107.221 Base-Backbone interact. energy: -0.615 local terms energy: -110.438958 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -347.979468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.979468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.530657 (E_RNA) where: Base-Base interactions energy: -249.233 where: short stacking energy: -101.620 Base-Backbone interact. energy: -0.094 local terms energy: -99.204388 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -30.663 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -343.300149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.300149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.463077 (E_RNA) where: Base-Base interactions energy: -225.871 where: short stacking energy: -90.695 Base-Backbone interact. energy: -0.232 local terms energy: -117.360676 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -30.471 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: 409 Temperature: 1.300000 Total energy: -328.938760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.938760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.538630 (E_RNA) where: Base-Base interactions energy: -228.864 where: short stacking energy: -98.134 Base-Backbone interact. energy: -0.014 local terms energy: -100.659826 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -328.259608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.259608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.361250 (E_RNA) where: Base-Base interactions energy: -225.379 where: short stacking energy: -98.754 Base-Backbone interact. energy: -0.290 local terms energy: -102.691623 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -29.707 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -392.113360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.113360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.173106 (E_RNA) where: Base-Base interactions energy: -261.611 where: short stacking energy: -117.883 Base-Backbone interact. energy: -0.361 local terms energy: -130.201450 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -380.124349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.124349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.284282 (E_RNA) where: Base-Base interactions energy: -260.713 where: short stacking energy: -109.342 Base-Backbone interact. energy: -0.003 local terms energy: -119.568859 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -383.074854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.074854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.258865 (E_RNA) where: Base-Base interactions energy: -265.466 where: short stacking energy: -117.701 Base-Backbone interact. energy: 0.180 local terms energy: -117.972748 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -32.530 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: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -368.011795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.011795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.075249 (E_RNA) where: Base-Base interactions energy: -250.298 where: short stacking energy: -108.155 Base-Backbone interact. energy: 0.484 local terms energy: -118.261448 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -31.004 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: 410 Temperature: 1.100000 Total energy: -357.635190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.635190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.944362 (E_RNA) where: Base-Base interactions energy: -244.423 where: short stacking energy: -108.236 Base-Backbone interact. energy: -0.173 local terms energy: -113.348198 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -32.922 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -349.053510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.053510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.387352 (E_RNA) where: Base-Base interactions energy: -236.580 where: short stacking energy: -106.100 Base-Backbone interact. energy: -0.044 local terms energy: -112.762536 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -34.552 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: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -360.877697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.877697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.998544 (E_RNA) where: Base-Base interactions energy: -250.349 where: short stacking energy: -112.748 Base-Backbone interact. energy: -0.006 local terms energy: -110.643368 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -349.157726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.157726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.235397 (E_RNA) where: Base-Base interactions energy: -239.592 where: short stacking energy: -102.998 Base-Backbone interact. energy: -0.006 local terms energy: -109.637360 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -332.608203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.608203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.747659 (E_RNA) where: Base-Base interactions energy: -232.027 where: short stacking energy: -103.627 Base-Backbone interact. energy: -0.250 local terms energy: -100.470473 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -28.318 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -327.681584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.681584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.847571 (E_RNA) where: Base-Base interactions energy: -224.251 where: short stacking energy: -92.191 Base-Backbone interact. energy: -0.095 local terms energy: -103.501778 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -13.555 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -32.605 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: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -374.459890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.459890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.526271 (E_RNA) where: Base-Base interactions energy: -252.912 where: short stacking energy: -108.074 Base-Backbone interact. energy: -2.943 local terms energy: -118.671400 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -28.897 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -379.777704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.777704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.893467 (E_RNA) where: Base-Base interactions energy: -265.919 where: short stacking energy: -117.293 Base-Backbone interact. energy: -0.029 local terms energy: -113.945073 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -32.729 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: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -386.238049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.238049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.360501 (E_RNA) where: Base-Base interactions energy: -263.427 where: short stacking energy: -119.074 Base-Backbone interact. energy: -0.420 local terms energy: -122.513389 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -37.073 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: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -366.395097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.395097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.653087 (E_RNA) where: Base-Base interactions energy: -250.275 where: short stacking energy: -115.589 Base-Backbone interact. energy: -0.079 local terms energy: -116.300061 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -34.027 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: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -364.699251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.699251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.971658 (E_RNA) where: Base-Base interactions energy: -247.369 where: short stacking energy: -112.295 Base-Backbone interact. energy: -0.371 local terms energy: -117.231313 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -33.523 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -364.304857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.304857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.415764 (E_RNA) where: Base-Base interactions energy: -244.073 where: short stacking energy: -103.587 Base-Backbone interact. energy: -0.026 local terms energy: -120.316281 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -30.986 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: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -344.812319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.812319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.099907 (E_RNA) where: Base-Base interactions energy: -232.896 where: short stacking energy: -101.646 Base-Backbone interact. energy: -0.491 local terms energy: -111.713673 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -30.745 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: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -345.531748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.531748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.576038 (E_RNA) where: Base-Base interactions energy: -232.221 where: short stacking energy: -99.569 Base-Backbone interact. energy: -0.004 local terms energy: -113.350476 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -32.592 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -340.720302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.720302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.956741 (E_RNA) where: Base-Base interactions energy: -235.991 where: short stacking energy: -104.538 Base-Backbone interact. energy: -0.136 local terms energy: -104.829438 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -34.961 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -330.584469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.584469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.617375 (E_RNA) where: Base-Base interactions energy: -233.153 where: short stacking energy: -97.645 Base-Backbone interact. energy: -0.044 local terms energy: -97.420447 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -26.754 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -389.914703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.914703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.261765 (E_RNA) where: Base-Base interactions energy: -269.532 where: short stacking energy: -118.922 Base-Backbone interact. energy: -0.078 local terms energy: -120.651797 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -385.977727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.977727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.999439 (E_RNA) where: Base-Base interactions energy: -263.657 where: short stacking energy: -120.663 Base-Backbone interact. energy: -0.601 local terms energy: -121.741295 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -33.622 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: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -371.823619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.823619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.998104 (E_RNA) where: Base-Base interactions energy: -252.440 where: short stacking energy: -110.627 Base-Backbone interact. energy: -0.661 local terms energy: -118.896955 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -34.149 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: 412 Temperature: 1.050000 Total energy: -376.323490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.323490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.776363 (E_RNA) where: Base-Base interactions energy: -253.523 where: short stacking energy: -118.736 Base-Backbone interact. energy: -0.028 local terms energy: -123.225532 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -360.296226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.296226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.319049 (E_RNA) where: Base-Base interactions energy: -241.448 where: short stacking energy: -105.041 Base-Backbone interact. energy: -0.093 local terms energy: -118.778281 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -31.242 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -356.995224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.995224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.479194 (E_RNA) where: Base-Base interactions energy: -253.032 where: short stacking energy: -118.918 Base-Backbone interact. energy: -0.001 local terms energy: -104.446640 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -32.751 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -341.661513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.661513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.942110 (E_RNA) where: Base-Base interactions energy: -234.307 where: short stacking energy: -102.646 Base-Backbone interact. energy: -0.147 local terms energy: -107.488505 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -28.854 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -339.285568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.285568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.642383 (E_RNA) where: Base-Base interactions energy: -221.176 where: short stacking energy: -95.244 Base-Backbone interact. energy: -0.025 local terms energy: -118.441001 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -313.783374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.783374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.212340 (E_RNA) where: Base-Base interactions energy: -211.047 where: short stacking energy: -87.334 Base-Backbone interact. energy: -0.304 local terms energy: -102.861664 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -30.663 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -313.487093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.487093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.185682 (E_RNA) where: Base-Base interactions energy: -221.453 where: short stacking energy: -97.325 Base-Backbone interact. energy: -0.131 local terms energy: -92.601224 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -26.650 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -385.969538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.969538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.137110 (E_RNA) where: Base-Base interactions energy: -260.717 where: short stacking energy: -114.150 Base-Backbone interact. energy: -1.137 local terms energy: -124.283019 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -34.707 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -391.998963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.998963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.340413 (E_RNA) where: Base-Base interactions energy: -258.959 where: short stacking energy: -111.576 Base-Backbone interact. energy: -0.205 local terms energy: -133.176371 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -33.615 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: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -368.046932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.046932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.232020 (E_RNA) where: Base-Base interactions energy: -252.314 where: short stacking energy: -111.691 Base-Backbone interact. energy: -0.576 local terms energy: -115.341291 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -32.394 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -371.104656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.104656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.269815 (E_RNA) where: Base-Base interactions energy: -247.329 where: short stacking energy: -111.987 Base-Backbone interact. energy: -0.034 local terms energy: -123.907471 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -34.956 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -353.994992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.994992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.119133 (E_RNA) where: Base-Base interactions energy: -247.262 where: short stacking energy: -115.598 Base-Backbone interact. energy: -0.410 local terms energy: -106.447221 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -35.796 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: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -363.480495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.480495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.608581 (E_RNA) where: Base-Base interactions energy: -250.518 where: short stacking energy: -111.630 Base-Backbone interact. energy: 1.517 local terms energy: -114.607840 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -32.170 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: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -350.564217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.564217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.166447 (E_RNA) where: Base-Base interactions energy: -236.686 where: short stacking energy: -107.034 Base-Backbone interact. energy: -0.396 local terms energy: -114.084777 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -34.561 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: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -346.030676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.030676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.746673 (E_RNA) where: Base-Base interactions energy: -234.313 where: short stacking energy: -100.009 Base-Backbone interact. energy: -0.326 local terms energy: -112.107873 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -31.713 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: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -336.664615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.664615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.890021 (E_RNA) where: Base-Base interactions energy: -230.319 where: short stacking energy: -100.821 Base-Backbone interact. energy: -0.721 local terms energy: -105.850153 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -29.267 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: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -317.200619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.200619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.286161 (E_RNA) where: Base-Base interactions energy: -214.722 where: short stacking energy: -91.707 Base-Backbone interact. energy: -0.045 local terms energy: -102.518972 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -33.951 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -384.382258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.382258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.835047 (E_RNA) where: Base-Base interactions energy: -259.477 where: short stacking energy: -114.331 Base-Backbone interact. energy: -0.820 local terms energy: -124.537817 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -33.460 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: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -384.247669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.247669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.350227 (E_RNA) where: Base-Base interactions energy: -270.439 where: short stacking energy: -112.095 Base-Backbone interact. energy: -0.078 local terms energy: -113.833222 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -35.101 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: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -385.224680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.224680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.746154 (E_RNA) where: Base-Base interactions energy: -257.579 where: short stacking energy: -121.994 Base-Backbone interact. energy: -0.149 local terms energy: -128.017941 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -38.473 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: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -370.958840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.958840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.112100 (E_RNA) where: Base-Base interactions energy: -250.835 where: short stacking energy: -105.380 Base-Backbone interact. energy: -0.003 local terms energy: -120.274423 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -35.081 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: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -367.457373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.457373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.577551 (E_RNA) where: Base-Base interactions energy: -246.698 where: short stacking energy: -106.115 Base-Backbone interact. energy: -0.001 local terms energy: -120.879272 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -35.395 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: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -352.992326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.992326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.296947 (E_RNA) where: Base-Base interactions energy: -244.270 where: short stacking energy: -101.964 Base-Backbone interact. energy: 2.209 local terms energy: -111.235680 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -33.499 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -343.692235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.692235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.775246 (E_RNA) where: Base-Base interactions energy: -241.678 where: short stacking energy: -99.106 Base-Backbone interact. energy: -0.222 local terms energy: -101.874419 where: bonds (distance) C4'-P energy: -7.549 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -29.792 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -349.263958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.263958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.648696 (E_RNA) where: Base-Base interactions energy: -244.228 where: short stacking energy: -115.699 Base-Backbone interact. energy: 0.472 local terms energy: -105.891893 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -33.353 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: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -337.369051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.369051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.772954 (E_RNA) where: Base-Base interactions energy: -229.917 where: short stacking energy: -100.042 Base-Backbone interact. energy: -0.247 local terms energy: -107.609374 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -31.678 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: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -317.613159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.613159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.908011 (E_RNA) where: Base-Base interactions energy: -220.864 where: short stacking energy: -94.303 Base-Backbone interact. energy: 0.126 local terms energy: -97.170151 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -26.128 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -386.842232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.842232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.278527 (E_RNA) where: Base-Base interactions energy: -266.642 where: short stacking energy: -115.282 Base-Backbone interact. energy: -0.623 local terms energy: -120.013551 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -32.659 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -381.593765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.593765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.718991 (E_RNA) where: Base-Base interactions energy: -256.420 where: short stacking energy: -113.955 Base-Backbone interact. energy: -0.336 local terms energy: -124.962775 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -36.071 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: 415 Temperature: 1.000000 Total energy: -373.503382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.503382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.783411 (E_RNA) where: Base-Base interactions energy: -257.097 where: short stacking energy: -114.429 Base-Backbone interact. energy: -0.208 local terms energy: -116.478046 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -33.755 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -379.356495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.356495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.661190 (E_RNA) where: Base-Base interactions energy: -255.617 where: short stacking energy: -113.204 Base-Backbone interact. energy: -2.119 local terms energy: -121.924692 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -370.380520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.380520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.601116 (E_RNA) where: Base-Base interactions energy: -248.183 where: short stacking energy: -114.525 Base-Backbone interact. energy: 0.387 local terms energy: -122.805372 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -357.083242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.083242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.239085 (E_RNA) where: Base-Base interactions energy: -242.827 where: short stacking energy: -106.244 Base-Backbone interact. energy: -0.802 local terms energy: -113.609932 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -31.627 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: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -336.869471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.869471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.015168 (E_RNA) where: Base-Base interactions energy: -239.016 where: short stacking energy: -100.291 Base-Backbone interact. energy: -0.441 local terms energy: -97.558895 where: bonds (distance) C4'-P energy: -11.003 bonds (distance) P-C4' energy: -12.145 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -33.654 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: 415 Temperature: 1.250000 Total energy: -334.602773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.602773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.211141 (E_RNA) where: Base-Base interactions energy: -232.030 where: short stacking energy: -111.305 Base-Backbone interact. energy: -0.301 local terms energy: -102.879649 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -12.865 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -32.647 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: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -343.398674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.398674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.451933 (E_RNA) where: Base-Base interactions energy: -235.251 where: short stacking energy: -102.076 Base-Backbone interact. energy: -0.020 local terms energy: -108.181465 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -33.208 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -329.224418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.224418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.437268 (E_RNA) where: Base-Base interactions energy: -223.146 where: short stacking energy: -98.376 Base-Backbone interact. energy: -0.138 local terms energy: -106.152452 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -33.920 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: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -390.111613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.111613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.204866 (E_RNA) where: Base-Base interactions energy: -262.670 where: short stacking energy: -121.430 Base-Backbone interact. energy: -0.000 local terms energy: -127.534381 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -34.775 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: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -382.007960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.007960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.377448 (E_RNA) where: Base-Base interactions energy: -268.328 where: short stacking energy: -116.421 Base-Backbone interact. energy: -0.036 local terms energy: -114.012859 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -386.006247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.006247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.104353 (E_RNA) where: Base-Base interactions energy: -265.094 where: short stacking energy: -114.787 Base-Backbone interact. energy: -0.111 local terms energy: -120.899689 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -33.794 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: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -368.141436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.141436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.544862 (E_RNA) where: Base-Base interactions energy: -259.878 where: short stacking energy: -113.656 Base-Backbone interact. energy: -0.297 local terms energy: -108.369956 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -30.835 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -363.794836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.794836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.320768 (E_RNA) where: Base-Base interactions energy: -247.360 where: short stacking energy: -112.072 Base-Backbone interact. energy: -0.004 local terms energy: -116.956830 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -33.848 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: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -352.355536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.355536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.456708 (E_RNA) where: Base-Base interactions energy: -241.339 where: short stacking energy: -103.285 Base-Backbone interact. energy: -0.035 local terms energy: -111.083019 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -32.220 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -347.598859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.598859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.828969 (E_RNA) where: Base-Base interactions energy: -240.286 where: short stacking energy: -106.010 Base-Backbone interact. energy: -0.516 local terms energy: -107.026184 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -31.517 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: 416 Temperature: 1.250000 Total energy: -337.920483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.920483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.087224 (E_RNA) where: Base-Base interactions energy: -233.642 where: short stacking energy: -107.239 Base-Backbone interact. energy: -0.030 local terms energy: -104.414871 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -32.117 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -345.811531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.811531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.026399 (E_RNA) where: Base-Base interactions energy: -232.175 where: short stacking energy: -107.427 Base-Backbone interact. energy: -0.028 local terms energy: -113.823510 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -32.767 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: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -324.230663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.230663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.691516 (E_RNA) where: Base-Base interactions energy: -222.310 where: short stacking energy: -96.231 Base-Backbone interact. energy: -1.243 local terms energy: -101.138848 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -28.782 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -375.712828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.712828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.977544 (E_RNA) where: Base-Base interactions energy: -245.580 where: short stacking energy: -108.540 Base-Backbone interact. energy: -0.595 local terms energy: -129.803413 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -34.994 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: 2, replica: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -384.194229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.194229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.440141 (E_RNA) where: Base-Base interactions energy: -258.518 where: short stacking energy: -118.863 Base-Backbone interact. energy: -0.004 local terms energy: -125.917679 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -34.038 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -383.496230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.496230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.690137 (E_RNA) where: Base-Base interactions energy: -273.289 where: short stacking energy: -116.379 Base-Backbone interact. energy: -0.096 local terms energy: -110.305837 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -37.107 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: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -380.979890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.979890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.076995 (E_RNA) where: Base-Base interactions energy: -264.561 where: short stacking energy: -118.824 Base-Backbone interact. energy: -0.006 local terms energy: -116.510913 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -34.564 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: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -362.750492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.750492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.766879 (E_RNA) where: Base-Base interactions energy: -254.482 where: short stacking energy: -108.480 Base-Backbone interact. energy: -0.235 local terms energy: -108.050308 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -35.171 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: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -357.172816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.172816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.509841 (E_RNA) where: Base-Base interactions energy: -231.836 where: short stacking energy: -109.738 Base-Backbone interact. energy: -0.029 local terms energy: -125.645210 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -337.932731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.932731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.006391 (E_RNA) where: Base-Base interactions energy: -236.587 where: short stacking energy: -101.399 Base-Backbone interact. energy: -0.158 local terms energy: -101.261146 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -28.995 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -342.054523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.054523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.194463 (E_RNA) where: Base-Base interactions energy: -247.409 where: short stacking energy: -111.300 Base-Backbone interact. energy: -0.166 local terms energy: -94.618973 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -31.863 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: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -320.698883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.698883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.231140 (E_RNA) where: Base-Base interactions energy: -225.797 where: short stacking energy: -93.403 Base-Backbone interact. energy: -0.015 local terms energy: -95.419955 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -28.004 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -307.484938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.484938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.192728 (E_RNA) where: Base-Base interactions energy: -205.784 where: short stacking energy: -89.931 Base-Backbone interact. energy: -0.023 local terms energy: -102.385944 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -27.763 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -392.584084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.584084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.627349 (E_RNA) where: Base-Base interactions energy: -265.195 where: short stacking energy: -116.420 Base-Backbone interact. energy: -0.004 local terms energy: -127.429121 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -33.407 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -393.518876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.518876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.567526 (E_RNA) where: Base-Base interactions energy: -256.569 where: short stacking energy: -116.935 Base-Backbone interact. energy: -0.002 local terms energy: -136.996841 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -37.794 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: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -384.342190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.342190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.551258 (E_RNA) where: Base-Base interactions energy: -261.254 where: short stacking energy: -110.875 Base-Backbone interact. energy: -0.378 local terms energy: -122.918854 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -33.754 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -375.307902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.307902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.345469 (E_RNA) where: Base-Base interactions energy: -250.852 where: short stacking energy: -117.033 Base-Backbone interact. energy: -0.106 local terms energy: -124.388074 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -367.004845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.004845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.196339 (E_RNA) where: Base-Base interactions energy: -247.911 where: short stacking energy: -116.130 Base-Backbone interact. energy: -0.762 local terms energy: -118.523099 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -349.043316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.043316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.323239 (E_RNA) where: Base-Base interactions energy: -235.544 where: short stacking energy: -106.792 Base-Backbone interact. energy: -1.038 local terms energy: -112.741459 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -32.627 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: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -343.610771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.610771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.314621 (E_RNA) where: Base-Base interactions energy: -239.833 where: short stacking energy: -106.245 Base-Backbone interact. energy: 0.415 local terms energy: -104.896261 where: bonds (distance) C4'-P energy: -12.287 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -31.247 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: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -317.725207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.725207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.898712 (E_RNA) where: Base-Base interactions energy: -219.794 where: short stacking energy: -85.020 Base-Backbone interact. energy: -0.090 local terms energy: -98.015248 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -24.908 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: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -344.258586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.258586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.519069 (E_RNA) where: Base-Base interactions energy: -230.357 where: short stacking energy: -103.640 Base-Backbone interact. energy: -0.022 local terms energy: -114.139995 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -30.949 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: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -319.043071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.043071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.368631 (E_RNA) where: Base-Base interactions energy: -221.819 where: short stacking energy: -91.604 Base-Backbone interact. energy: -0.173 local terms energy: -97.377025 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -5.522 tors. eta vs tors. theta energy: -26.220 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -394.575721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.575721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.735569 (E_RNA) where: Base-Base interactions energy: -269.997 where: short stacking energy: -117.686 Base-Backbone interact. energy: -0.015 local terms energy: -124.724124 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -35.153 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: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -379.853181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.853181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.876674 (E_RNA) where: Base-Base interactions energy: -255.394 where: short stacking energy: -114.938 Base-Backbone interact. energy: -0.008 local terms energy: -124.474623 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -34.229 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: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -373.199005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.199005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.538422 (E_RNA) where: Base-Base interactions energy: -255.247 where: short stacking energy: -110.768 Base-Backbone interact. energy: -0.147 local terms energy: -118.144752 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -35.764 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: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -365.646334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.646334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.730850 (E_RNA) where: Base-Base interactions energy: -249.711 where: short stacking energy: -108.919 Base-Backbone interact. energy: -0.012 local terms energy: -116.008147 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -33.219 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -360.568087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.568087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.744510 (E_RNA) where: Base-Base interactions energy: -243.743 where: short stacking energy: -102.663 Base-Backbone interact. energy: -0.002 local terms energy: -116.999388 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -352.625280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.625280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.567587 (E_RNA) where: Base-Base interactions energy: -240.273 where: short stacking energy: -113.807 Base-Backbone interact. energy: -0.156 local terms energy: -113.138594 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -31.380 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -334.964615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.964615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.113636 (E_RNA) where: Base-Base interactions energy: -238.219 where: short stacking energy: -96.574 Base-Backbone interact. energy: -0.705 local terms energy: -96.189319 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -24.998 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -344.645730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.645730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.916460 (E_RNA) where: Base-Base interactions energy: -227.615 where: short stacking energy: -107.869 Base-Backbone interact. energy: -0.419 local terms energy: -116.882256 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -30.272 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: 419 Temperature: 1.300000 Total energy: -305.576333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.576333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.701978 (E_RNA) where: Base-Base interactions energy: -209.070 where: short stacking energy: -87.164 Base-Backbone interact. energy: -0.454 local terms energy: -96.177759 where: bonds (distance) C4'-P energy: -12.589 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -23.877 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: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -305.895157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.895157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.687408 (E_RNA) where: Base-Base interactions energy: -204.131 where: short stacking energy: -92.935 Base-Backbone interact. energy: 2.100 local terms energy: -104.655809 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -396.150187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.150187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.355011 (E_RNA) where: Base-Base interactions energy: -269.117 where: short stacking energy: -122.132 Base-Backbone interact. energy: -2.153 local terms energy: -125.084170 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -35.434 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: 420 Temperature: 0.950000 Total energy: -388.590399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.590399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.595649 (E_RNA) where: Base-Base interactions energy: -264.495 where: short stacking energy: -121.584 Base-Backbone interact. energy: -0.026 local terms energy: -124.074827 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -381.021654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.021654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.069628 (E_RNA) where: Base-Base interactions energy: -260.710 where: short stacking energy: -113.256 Base-Backbone interact. energy: -0.662 local terms energy: -119.698280 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -33.142 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -374.239429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.239429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.325185 (E_RNA) where: Base-Base interactions energy: -257.602 where: short stacking energy: -121.546 Base-Backbone interact. energy: -0.730 local terms energy: -115.993076 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -35.799 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: 420 Temperature: 1.100000 Total energy: -362.638995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.638995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.848185 (E_RNA) where: Base-Base interactions energy: -251.178 where: short stacking energy: -118.841 Base-Backbone interact. energy: -0.034 local terms energy: -111.635365 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -359.083391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.083391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.256318 (E_RNA) where: Base-Base interactions energy: -246.050 where: short stacking energy: -107.547 Base-Backbone interact. energy: -0.795 local terms energy: -112.410769 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -29.197 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: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -351.692256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.692256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.801410 (E_RNA) where: Base-Base interactions energy: -242.243 where: short stacking energy: -108.219 Base-Backbone interact. energy: 0.419 local terms energy: -110.977405 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -31.191 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -338.251939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.251939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.434906 (E_RNA) where: Base-Base interactions energy: -233.502 where: short stacking energy: -101.305 Base-Backbone interact. energy: -0.219 local terms energy: -104.713819 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -34.274 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -286.112066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.112066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.822388 (E_RNA) where: Base-Base interactions energy: -181.350 where: short stacking energy: -76.378 Base-Backbone interact. energy: -1.089 local terms energy: -105.383461 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -21.956 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -305.046019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.046019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.077740 (E_RNA) where: Base-Base interactions energy: -208.048 where: short stacking energy: -85.971 Base-Backbone interact. energy: -0.158 local terms energy: -96.871970 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -24.517 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -391.971360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.971360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.046897 (E_RNA) where: Base-Base interactions energy: -265.192 where: short stacking energy: -119.225 Base-Backbone interact. energy: -1.129 local terms energy: -125.725930 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -35.263 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: 421 Temperature: 0.950000 Total energy: -384.314028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.314028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.322780 (E_RNA) where: Base-Base interactions energy: -269.698 where: short stacking energy: -116.503 Base-Backbone interact. energy: -0.100 local terms energy: -114.525096 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -36.719 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: 421 Temperature: 1.000000 Total energy: -378.290216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.290216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.407998 (E_RNA) where: Base-Base interactions energy: -261.698 where: short stacking energy: -117.614 Base-Backbone interact. energy: -0.014 local terms energy: -116.695932 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -34.109 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: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -363.413006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.413006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.598401 (E_RNA) where: Base-Base interactions energy: -245.843 where: short stacking energy: -116.027 Base-Backbone interact. energy: 0.583 local terms energy: -118.338005 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -34.090 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -367.256091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.256091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.423217 (E_RNA) where: Base-Base interactions energy: -253.036 where: short stacking energy: -114.659 Base-Backbone interact. energy: -0.017 local terms energy: -114.370906 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -34.648 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: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -348.274760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.274760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.587441 (E_RNA) where: Base-Base interactions energy: -233.094 where: short stacking energy: -98.581 Base-Backbone interact. energy: -0.610 local terms energy: -114.883448 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -31.214 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: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -353.799047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.799047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.870130 (E_RNA) where: Base-Base interactions energy: -242.971 where: short stacking energy: -103.917 Base-Backbone interact. energy: -0.021 local terms energy: -110.877439 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -30.303 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: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -311.858891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.858891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.279603 (E_RNA) where: Base-Base interactions energy: -208.382 where: short stacking energy: -96.919 Base-Backbone interact. energy: -0.663 local terms energy: -105.234143 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -26.524 Dist. restrs. and SS energy: 2.421 (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: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -332.768512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.768512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.187065 (E_RNA) where: Base-Base interactions energy: -228.773 where: short stacking energy: -98.947 Base-Backbone interact. energy: -0.119 local terms energy: -104.295566 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -28.494 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: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -306.802332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.802332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.592088 (E_RNA) where: Base-Base interactions energy: -209.460 where: short stacking energy: -77.386 Base-Backbone interact. energy: -0.178 local terms energy: -97.954480 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -20.121 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -396.449393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.449393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.505864 (E_RNA) where: Base-Base interactions energy: -266.304 where: short stacking energy: -117.713 Base-Backbone interact. energy: -0.011 local terms energy: -130.190945 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -387.316702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.316702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.455534 (E_RNA) where: Base-Base interactions energy: -260.023 where: short stacking energy: -120.066 Base-Backbone interact. energy: -0.807 local terms energy: -126.625902 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -35.986 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: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -373.422402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.422402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.590928 (E_RNA) where: Base-Base interactions energy: -256.667 where: short stacking energy: -121.071 Base-Backbone interact. energy: -0.010 local terms energy: -116.914331 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -34.937 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: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -375.901447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.901447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.094821 (E_RNA) where: Base-Base interactions energy: -262.115 where: short stacking energy: -112.814 Base-Backbone interact. energy: -0.070 local terms energy: -113.910299 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -34.102 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: 422 Temperature: 1.100000 Total energy: -364.190071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.190071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.391423 (E_RNA) where: Base-Base interactions energy: -258.630 where: short stacking energy: -111.852 Base-Backbone interact. energy: -0.436 local terms energy: -105.324778 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -34.454 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: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -348.232094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.232094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.436152 (E_RNA) where: Base-Base interactions energy: -243.811 where: short stacking energy: -106.905 Base-Backbone interact. energy: -0.036 local terms energy: -104.589856 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -28.367 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -352.689598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.689598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.059591 (E_RNA) where: Base-Base interactions energy: -231.772 where: short stacking energy: -99.642 Base-Backbone interact. energy: -0.512 local terms energy: -120.775608 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -32.259 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: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -328.191585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.191585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.995151 (E_RNA) where: Base-Base interactions energy: -220.686 where: short stacking energy: -101.330 Base-Backbone interact. energy: -0.045 local terms energy: -108.264453 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -29.540 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -316.083749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.083749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.300360 (E_RNA) where: Base-Base interactions energy: -211.023 where: short stacking energy: -87.499 Base-Backbone interact. energy: -0.110 local terms energy: -105.167875 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -24.486 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -335.639099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.639099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.235787 (E_RNA) where: Base-Base interactions energy: -232.673 where: short stacking energy: -108.142 Base-Backbone interact. energy: -0.084 local terms energy: -103.478642 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -31.214 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: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -390.250224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.250224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.344225 (E_RNA) where: Base-Base interactions energy: -266.005 where: short stacking energy: -114.307 Base-Backbone interact. energy: -1.812 local terms energy: -122.526753 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -386.973644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.973644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.994536 (E_RNA) where: Base-Base interactions energy: -263.828 where: short stacking energy: -121.543 Base-Backbone interact. energy: -0.019 local terms energy: -123.147085 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -37.108 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: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -377.788972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.788972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.903765 (E_RNA) where: Base-Base interactions energy: -261.141 where: short stacking energy: -103.897 Base-Backbone interact. energy: -0.104 local terms energy: -116.658287 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -30.589 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: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -373.959665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.959665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.075915 (E_RNA) where: Base-Base interactions energy: -257.187 where: short stacking energy: -119.073 Base-Backbone interact. energy: -0.485 local terms energy: -116.403934 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -357.281314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.281314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.592163 (E_RNA) where: Base-Base interactions energy: -246.030 where: short stacking energy: -102.120 Base-Backbone interact. energy: -0.012 local terms energy: -111.550546 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -35.441 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: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -351.359082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.359082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.580560 (E_RNA) where: Base-Base interactions energy: -241.219 where: short stacking energy: -106.793 Base-Backbone interact. energy: -0.006 local terms energy: -110.356023 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -34.495 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -334.233841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.233841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.394690 (E_RNA) where: Base-Base interactions energy: -222.333 where: short stacking energy: -89.261 Base-Backbone interact. energy: -0.641 local terms energy: -111.421306 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -33.362 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: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -339.841035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.841035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.077130 (E_RNA) where: Base-Base interactions energy: -232.556 where: short stacking energy: -94.998 Base-Backbone interact. energy: 0.020 local terms energy: -107.540991 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -31.057 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -322.063451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.063451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.361776 (E_RNA) where: Base-Base interactions energy: -212.877 where: short stacking energy: -95.161 Base-Backbone interact. energy: -0.017 local terms energy: -109.467822 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -27.569 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -331.292841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.292841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.743672 (E_RNA) where: Base-Base interactions energy: -219.681 where: short stacking energy: -105.412 Base-Backbone interact. energy: -0.053 local terms energy: -112.009209 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -31.898 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -396.953087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.953087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.032329 (E_RNA) where: Base-Base interactions energy: -271.182 where: short stacking energy: -123.322 Base-Backbone interact. energy: -0.244 local terms energy: -125.606790 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -39.163 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: 424 Temperature: 0.950000 Total energy: -386.281528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.281528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.712178 (E_RNA) where: Base-Base interactions energy: -260.809 where: short stacking energy: -121.537 Base-Backbone interact. energy: -0.324 local terms energy: -125.578490 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -37.398 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: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -373.783816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.783816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.015030 (E_RNA) where: Base-Base interactions energy: -243.698 where: short stacking energy: -111.918 Base-Backbone interact. energy: -0.282 local terms energy: -130.034297 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -35.012 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: 424 Temperature: 1.050000 Total energy: -372.568547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.568547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.571828 (E_RNA) where: Base-Base interactions energy: -253.092 where: short stacking energy: -117.420 Base-Backbone interact. energy: -1.182 local terms energy: -118.297856 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -366.280414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.280414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.574298 (E_RNA) where: Base-Base interactions energy: -255.522 where: short stacking energy: -119.094 Base-Backbone interact. energy: 0.549 local terms energy: -111.602041 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -33.779 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -349.583966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.583966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.245354 (E_RNA) where: Base-Base interactions energy: -235.459 where: short stacking energy: -101.387 Base-Backbone interact. energy: -0.175 local terms energy: -114.611324 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -31.281 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -346.703311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.703311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.796423 (E_RNA) where: Base-Base interactions energy: -239.465 where: short stacking energy: -103.801 Base-Backbone interact. energy: -0.049 local terms energy: -107.283263 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -29.757 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -338.553932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.553932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.009398 (E_RNA) where: Base-Base interactions energy: -236.976 where: short stacking energy: -105.684 Base-Backbone interact. energy: -0.617 local terms energy: -101.416275 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -30.675 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: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -327.897046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.897046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.006110 (E_RNA) where: Base-Base interactions energy: -228.164 where: short stacking energy: -94.771 Base-Backbone interact. energy: -0.017 local terms energy: -99.825333 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -28.523 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: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -330.952177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.952177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.216910 (E_RNA) where: Base-Base interactions energy: -223.058 where: short stacking energy: -103.844 Base-Backbone interact. energy: -0.442 local terms energy: -107.716942 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -30.511 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: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -387.962382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.962382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.430130 (E_RNA) where: Base-Base interactions energy: -260.226 where: short stacking energy: -115.474 Base-Backbone interact. energy: 0.183 local terms energy: -128.386729 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -36.971 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: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -392.035400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.035400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.202388 (E_RNA) where: Base-Base interactions energy: -271.370 where: short stacking energy: -127.210 Base-Backbone interact. energy: -0.461 local terms energy: -120.371248 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -37.897 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: 425 Temperature: 1.000000 Total energy: -373.054237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.054237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.381215 (E_RNA) where: Base-Base interactions energy: -258.880 where: short stacking energy: -119.571 Base-Backbone interact. energy: -0.673 local terms energy: -113.828170 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -380.838486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.838486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.302185 (E_RNA) where: Base-Base interactions energy: -262.860 where: short stacking energy: -115.471 Base-Backbone interact. energy: -0.002 local terms energy: -118.440000 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -33.355 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -360.648746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.648746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.704149 (E_RNA) where: Base-Base interactions energy: -249.123 where: short stacking energy: -105.978 Base-Backbone interact. energy: -0.002 local terms energy: -111.579226 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -368.769941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.769941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.063933 (E_RNA) where: Base-Base interactions energy: -255.707 where: short stacking energy: -105.043 Base-Backbone interact. energy: -0.585 local terms energy: -112.771956 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -33.697 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -349.732992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.732992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.116185 (E_RNA) where: Base-Base interactions energy: -241.981 where: short stacking energy: -112.122 Base-Backbone interact. energy: -0.149 local terms energy: -107.986144 where: bonds (distance) C4'-P energy: -10.845 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -35.587 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: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -348.031418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.031418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.211070 (E_RNA) where: Base-Base interactions energy: -233.444 where: short stacking energy: -96.924 Base-Backbone interact. energy: -1.160 local terms energy: -113.606660 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -31.740 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -328.671354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.671354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.636254 (E_RNA) where: Base-Base interactions energy: -218.383 where: short stacking energy: -93.153 Base-Backbone interact. energy: -0.102 local terms energy: -111.151200 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -30.866 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -324.510152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.510152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.667858 (E_RNA) where: Base-Base interactions energy: -224.790 where: short stacking energy: -85.135 Base-Backbone interact. energy: -0.002 local terms energy: -99.876542 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -29.782 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -392.170675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.170675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.348465 (E_RNA) where: Base-Base interactions energy: -268.382 where: short stacking energy: -115.926 Base-Backbone interact. energy: -0.005 local terms energy: -123.960743 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -35.110 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -376.132994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.132994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.155606 (E_RNA) where: Base-Base interactions energy: -255.534 where: short stacking energy: -111.141 Base-Backbone interact. energy: -0.168 local terms energy: -120.453928 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -33.456 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: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -368.966443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.966443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.319923 (E_RNA) where: Base-Base interactions energy: -251.301 where: short stacking energy: -115.860 Base-Backbone interact. energy: 0.060 local terms energy: -118.079174 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -33.644 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -375.212373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.212373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.401898 (E_RNA) where: Base-Base interactions energy: -251.776 where: short stacking energy: -112.853 Base-Backbone interact. energy: -0.003 local terms energy: -123.622532 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -34.782 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -366.882035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.882035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.109393 (E_RNA) where: Base-Base interactions energy: -247.683 where: short stacking energy: -106.923 Base-Backbone interact. energy: -0.213 local terms energy: -119.213826 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -35.083 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: 426 Temperature: 1.150000 Total energy: -349.677100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.677100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.209387 (E_RNA) where: Base-Base interactions energy: -235.671 where: short stacking energy: -105.355 Base-Backbone interact. energy: -0.004 local terms energy: -114.534740 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -325.370458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.370458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.898203 (E_RNA) where: Base-Base interactions energy: -233.360 where: short stacking energy: -102.744 Base-Backbone interact. energy: -0.443 local terms energy: -92.095370 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -6.408 tors. eta vs tors. theta energy: -25.914 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -340.503369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.503369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.782459 (E_RNA) where: Base-Base interactions energy: -230.736 where: short stacking energy: -98.809 Base-Backbone interact. energy: -0.189 local terms energy: -109.857292 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -28.487 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: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -324.084501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.084501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.396602 (E_RNA) where: Base-Base interactions energy: -222.260 where: short stacking energy: -94.498 Base-Backbone interact. energy: -0.930 local terms energy: -101.207167 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -29.377 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -321.546894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.546894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.115830 (E_RNA) where: Base-Base interactions energy: -217.090 where: short stacking energy: -87.118 Base-Backbone interact. energy: -0.930 local terms energy: -104.095596 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -25.823 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: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -389.239666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.239666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.349048 (E_RNA) where: Base-Base interactions energy: -263.943 where: short stacking energy: -118.017 Base-Backbone interact. energy: -0.025 local terms energy: -125.381645 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -36.582 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -387.295329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.295329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.332309 (E_RNA) where: Base-Base interactions energy: -263.944 where: short stacking energy: -115.649 Base-Backbone interact. energy: -0.587 local terms energy: -122.801569 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -30.981 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: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -379.595211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.595211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.836381 (E_RNA) where: Base-Base interactions energy: -259.464 where: short stacking energy: -114.228 Base-Backbone interact. energy: -0.167 local terms energy: -120.205835 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -33.665 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: 427 Temperature: 1.050000 Total energy: -375.370663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.370663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.637334 (E_RNA) where: Base-Base interactions energy: -258.158 where: short stacking energy: -121.316 Base-Backbone interact. energy: -0.002 local terms energy: -117.476940 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -34.183 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: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -378.732948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.732948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.745431 (E_RNA) where: Base-Base interactions energy: -258.607 where: short stacking energy: -111.801 Base-Backbone interact. energy: -0.107 local terms energy: -120.032136 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -37.929 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: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -346.563682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.563682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.410927 (E_RNA) where: Base-Base interactions energy: -242.312 where: short stacking energy: -91.716 Base-Backbone interact. energy: -0.191 local terms energy: -104.907778 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -11.627 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -32.259 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: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -353.295593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.295593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.360357 (E_RNA) where: Base-Base interactions energy: -235.849 where: short stacking energy: -104.844 Base-Backbone interact. energy: -0.170 local terms energy: -117.340964 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -35.869 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: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -344.196069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.196069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.344294 (E_RNA) where: Base-Base interactions energy: -241.741 where: short stacking energy: -106.876 Base-Backbone interact. energy: -0.006 local terms energy: -102.597759 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -11.330 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -34.498 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -344.802067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.802067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.557256 (E_RNA) where: Base-Base interactions energy: -227.058 where: short stacking energy: -105.258 Base-Backbone interact. energy: -0.059 local terms energy: -118.440632 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -34.199 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: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -306.917384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.917384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.005248 (E_RNA) where: Base-Base interactions energy: -216.150 where: short stacking energy: -93.312 Base-Backbone interact. energy: -0.103 local terms energy: -90.752573 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -29.910 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -392.185591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.185591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.763129 (E_RNA) where: Base-Base interactions energy: -257.171 where: short stacking energy: -116.532 Base-Backbone interact. energy: -0.560 local terms energy: -135.032458 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -389.271533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.271533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.567052 (E_RNA) where: Base-Base interactions energy: -269.274 where: short stacking energy: -122.009 Base-Backbone interact. energy: -0.001 local terms energy: -120.292364 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -34.071 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: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -381.490415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.490415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.666179 (E_RNA) where: Base-Base interactions energy: -264.917 where: short stacking energy: -112.128 Base-Backbone interact. energy: -0.629 local terms energy: -116.120742 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -31.925 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: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -377.217141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.217141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.359073 (E_RNA) where: Base-Base interactions energy: -254.524 where: short stacking energy: -116.993 Base-Backbone interact. energy: -0.410 local terms energy: -122.425189 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -34.098 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: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -356.080598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.080598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.285166 (E_RNA) where: Base-Base interactions energy: -247.060 where: short stacking energy: -104.851 Base-Backbone interact. energy: -0.071 local terms energy: -109.153380 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -33.603 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -340.645542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.645542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.704583 (E_RNA) where: Base-Base interactions energy: -225.176 where: short stacking energy: -97.104 Base-Backbone interact. energy: -0.119 local terms energy: -115.409944 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -32.351 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: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -352.560008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.560008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.359665 (E_RNA) where: Base-Base interactions energy: -231.321 where: short stacking energy: -102.227 Base-Backbone interact. energy: 0.303 local terms energy: -122.341628 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -351.900929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.900929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.907720 (E_RNA) where: Base-Base interactions energy: -242.796 where: short stacking energy: -104.873 Base-Backbone interact. energy: 1.138 local terms energy: -110.249102 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -34.114 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: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -327.374791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.374791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.905850 (E_RNA) where: Base-Base interactions energy: -230.024 where: short stacking energy: -99.670 Base-Backbone interact. energy: -0.052 local terms energy: -97.829001 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -10.806 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -30.475 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -315.669068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.669068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.155215 (E_RNA) where: Base-Base interactions energy: -220.182 where: short stacking energy: -93.688 Base-Backbone interact. energy: -0.002 local terms energy: -95.970502 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -32.975 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: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -388.459679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.459679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.633729 (E_RNA) where: Base-Base interactions energy: -271.921 where: short stacking energy: -112.428 Base-Backbone interact. energy: -0.039 local terms energy: -116.673583 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -33.081 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: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -391.264286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.264286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.281285 (E_RNA) where: Base-Base interactions energy: -264.543 where: short stacking energy: -123.620 Base-Backbone interact. energy: -0.376 local terms energy: -126.361994 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -381.752510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.752510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.031986 (E_RNA) where: Base-Base interactions energy: -254.787 where: short stacking energy: -118.393 Base-Backbone interact. energy: -0.336 local terms energy: -126.909052 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -35.317 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: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -365.034806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.034806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.132696 (E_RNA) where: Base-Base interactions energy: -256.380 where: short stacking energy: -114.810 Base-Backbone interact. energy: -0.438 local terms energy: -108.314613 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -33.948 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: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -358.172349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.172349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.301456 (E_RNA) where: Base-Base interactions energy: -248.063 where: short stacking energy: -106.517 Base-Backbone interact. energy: -0.015 local terms energy: -110.223380 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -31.377 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: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -351.582850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.582850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.013831 (E_RNA) where: Base-Base interactions energy: -239.577 where: short stacking energy: -109.350 Base-Backbone interact. energy: -0.594 local terms energy: -111.842407 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -30.395 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: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -346.118552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.118552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.377794 (E_RNA) where: Base-Base interactions energy: -236.349 where: short stacking energy: -110.666 Base-Backbone interact. energy: 0.364 local terms energy: -110.393512 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -30.366 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -330.403551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.403551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.645204 (E_RNA) where: Base-Base interactions energy: -221.621 where: short stacking energy: -97.447 Base-Backbone interact. energy: -0.065 local terms energy: -108.959014 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -33.607 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: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -334.161222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.161222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.248780 (E_RNA) where: Base-Base interactions energy: -229.643 where: short stacking energy: -95.146 Base-Backbone interact. energy: -0.986 local terms energy: -103.619580 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -25.917 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: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -324.542384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.542384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.883878 (E_RNA) where: Base-Base interactions energy: -221.983 where: short stacking energy: -93.570 Base-Backbone interact. energy: -0.621 local terms energy: -102.280254 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -29.744 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: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -395.852202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.852202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.073232 (E_RNA) where: Base-Base interactions energy: -271.056 where: short stacking energy: -123.266 Base-Backbone interact. energy: -0.493 local terms energy: -124.524602 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -390.835966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.835966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.942783 (E_RNA) where: Base-Base interactions energy: -264.615 where: short stacking energy: -115.559 Base-Backbone interact. energy: -0.007 local terms energy: -126.320791 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -33.152 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -374.803306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.803306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.982524 (E_RNA) where: Base-Base interactions energy: -262.622 where: short stacking energy: -113.039 Base-Backbone interact. energy: -0.001 local terms energy: -112.359896 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -33.169 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: 430 Temperature: 1.050000 Total energy: -362.824006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.824006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.042789 (E_RNA) where: Base-Base interactions energy: -246.024 where: short stacking energy: -104.486 Base-Backbone interact. energy: 0.163 local terms energy: -117.181667 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -31.849 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: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -361.577056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.577056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.777980 (E_RNA) where: Base-Base interactions energy: -247.758 where: short stacking energy: -111.168 Base-Backbone interact. energy: -0.244 local terms energy: -113.776105 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -31.454 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -352.053321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.053321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.143265 (E_RNA) where: Base-Base interactions energy: -244.221 where: short stacking energy: -106.141 Base-Backbone interact. energy: -0.001 local terms energy: -107.921076 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -32.446 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: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -343.796565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.796565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.063633 (E_RNA) where: Base-Base interactions energy: -234.255 where: short stacking energy: -107.104 Base-Backbone interact. energy: -1.409 local terms energy: -108.400318 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -31.184 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -341.995208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.995208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.020302 (E_RNA) where: Base-Base interactions energy: -233.792 where: short stacking energy: -98.408 Base-Backbone interact. energy: -0.326 local terms energy: -107.902084 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -29.458 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -328.494900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.494900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.331771 (E_RNA) where: Base-Base interactions energy: -231.239 where: short stacking energy: -101.389 Base-Backbone interact. energy: -0.005 local terms energy: -98.087501 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -30.934 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -331.601676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.601676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.006398 (E_RNA) where: Base-Base interactions energy: -231.837 where: short stacking energy: -97.665 Base-Backbone interact. energy: -0.482 local terms energy: -99.687446 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -31.915 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -395.233544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.233544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.385640 (E_RNA) where: Base-Base interactions energy: -270.975 where: short stacking energy: -117.429 Base-Backbone interact. energy: -0.326 local terms energy: -124.083933 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -35.232 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: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -390.043945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.043945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.131054 (E_RNA) where: Base-Base interactions energy: -262.531 where: short stacking energy: -123.478 Base-Backbone interact. energy: -0.383 local terms energy: -127.216564 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -383.436494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.436494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.693406 (E_RNA) where: Base-Base interactions energy: -257.174 where: short stacking energy: -111.470 Base-Backbone interact. energy: -0.649 local terms energy: -125.870638 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -32.368 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: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -369.052026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.052026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.248305 (E_RNA) where: Base-Base interactions energy: -246.440 where: short stacking energy: -112.661 Base-Backbone interact. energy: -0.775 local terms energy: -122.033747 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -363.055072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.055072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.280509 (E_RNA) where: Base-Base interactions energy: -254.863 where: short stacking energy: -106.035 Base-Backbone interact. energy: -0.004 local terms energy: -108.413060 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -358.419771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.419771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.483379 (E_RNA) where: Base-Base interactions energy: -246.192 where: short stacking energy: -106.116 Base-Backbone interact. energy: -0.048 local terms energy: -112.243313 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -35.322 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: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -342.728629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.728629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.969665 (E_RNA) where: Base-Base interactions energy: -234.688 where: short stacking energy: -95.414 Base-Backbone interact. energy: -0.122 local terms energy: -108.159344 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -31.678 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -337.036557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.036557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.424561 (E_RNA) where: Base-Base interactions energy: -232.118 where: short stacking energy: -98.472 Base-Backbone interact. energy: -0.045 local terms energy: -105.262122 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -31.104 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: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -322.666744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.666744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.832252 (E_RNA) where: Base-Base interactions energy: -229.563 where: short stacking energy: -105.283 Base-Backbone interact. energy: -0.020 local terms energy: -93.248458 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -6.758 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -30.156 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -338.189409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.189409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.365736 (E_RNA) where: Base-Base interactions energy: -237.616 where: short stacking energy: -101.575 Base-Backbone interact. energy: -0.370 local terms energy: -100.379389 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -30.326 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: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -386.177560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.177560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.307719 (E_RNA) where: Base-Base interactions energy: -255.713 where: short stacking energy: -113.109 Base-Backbone interact. energy: -0.007 local terms energy: -130.587258 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -388.566426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.566426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.634824 (E_RNA) where: Base-Base interactions energy: -267.699 where: short stacking energy: -119.635 Base-Backbone interact. energy: -0.028 local terms energy: -120.907682 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -36.356 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: 432 Temperature: 1.000000 Total energy: -389.252933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.252933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.405490 (E_RNA) where: Base-Base interactions energy: -267.304 where: short stacking energy: -115.922 Base-Backbone interact. energy: -1.101 local terms energy: -121.000018 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -375.650625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.650625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.877333 (E_RNA) where: Base-Base interactions energy: -265.866 where: short stacking energy: -116.290 Base-Backbone interact. energy: -0.005 local terms energy: -110.005816 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -35.311 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: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -362.589895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.589895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.968188 (E_RNA) where: Base-Base interactions energy: -252.233 where: short stacking energy: -110.851 Base-Backbone interact. energy: -0.242 local terms energy: -110.493587 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -355.227137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.227137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.691948 (E_RNA) where: Base-Base interactions energy: -238.751 where: short stacking energy: -99.940 Base-Backbone interact. energy: -0.988 local terms energy: -115.953147 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -33.075 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: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -346.801665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.801665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.945238 (E_RNA) where: Base-Base interactions energy: -237.635 where: short stacking energy: -108.128 Base-Backbone interact. energy: 0.318 local terms energy: -109.627359 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -30.471 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: 432 Temperature: 1.250000 Total energy: -340.298800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.298800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.980965 (E_RNA) where: Base-Base interactions energy: -238.436 where: short stacking energy: -110.145 Base-Backbone interact. energy: -0.042 local terms energy: -102.502638 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -320.410651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.410651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.597000 (E_RNA) where: Base-Base interactions energy: -224.352 where: short stacking energy: -91.862 Base-Backbone interact. energy: -0.026 local terms energy: -97.218167 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -29.770 Dist. restrs. and SS energy: 1.186 (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: 432 Temperature: 1.350000 Total energy: -297.529454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.529454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.811016 (E_RNA) where: Base-Base interactions energy: -206.706 where: short stacking energy: -88.764 Base-Backbone interact. energy: -0.086 local terms energy: -93.019228 where: bonds (distance) C4'-P energy: -12.167 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -392.074323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.074323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.200632 (E_RNA) where: Base-Base interactions energy: -265.646 where: short stacking energy: -124.159 Base-Backbone interact. energy: -1.377 local terms energy: -125.176817 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -380.774474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.774474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.303739 (E_RNA) where: Base-Base interactions energy: -257.349 where: short stacking energy: -122.746 Base-Backbone interact. energy: -0.042 local terms energy: -123.912234 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -34.982 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -373.898084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.898084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.898084 (E_RNA) where: Base-Base interactions energy: -263.610 where: short stacking energy: -113.498 Base-Backbone interact. energy: -0.109 local terms energy: -110.179118 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -28.871 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: 433 Temperature: 1.050000 Total energy: -354.294686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.294686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.604289 (E_RNA) where: Base-Base interactions energy: -244.806 where: short stacking energy: -111.896 Base-Backbone interact. energy: -0.001 local terms energy: -109.796997 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -13.947 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -31.376 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: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -366.959991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.959991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.158225 (E_RNA) where: Base-Base interactions energy: -254.954 where: short stacking energy: -115.153 Base-Backbone interact. energy: 0.622 local terms energy: -112.825503 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -33.001 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: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -362.268369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.268369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.457192 (E_RNA) where: Base-Base interactions energy: -243.949 where: short stacking energy: -107.949 Base-Backbone interact. energy: -0.002 local terms energy: -118.505811 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -34.490 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -349.705351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.705351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.786121 (E_RNA) where: Base-Base interactions energy: -238.766 where: short stacking energy: -106.559 Base-Backbone interact. energy: -0.190 local terms energy: -110.830433 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -32.347 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: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -333.943395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.943395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.215786 (E_RNA) where: Base-Base interactions energy: -221.280 where: short stacking energy: -94.980 Base-Backbone interact. energy: -0.316 local terms energy: -112.619240 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -33.522 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -329.810386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.810386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.894841 (E_RNA) where: Base-Base interactions energy: -232.189 where: short stacking energy: -96.275 Base-Backbone interact. energy: -0.188 local terms energy: -97.517602 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -9.647 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -25.839 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -291.782110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.782110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.634800 (E_RNA) where: Base-Base interactions energy: -194.118 where: short stacking energy: -84.271 Base-Backbone interact. energy: -0.158 local terms energy: -98.358642 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -13.279 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -24.044 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -391.852006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.852006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.989990 (E_RNA) where: Base-Base interactions energy: -257.548 where: short stacking energy: -114.669 Base-Backbone interact. energy: -0.575 local terms energy: -133.867432 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -383.866121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.866121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.947375 (E_RNA) where: Base-Base interactions energy: -260.568 where: short stacking energy: -115.643 Base-Backbone interact. energy: -1.670 local terms energy: -121.709509 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -374.909762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.909762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.188681 (E_RNA) where: Base-Base interactions energy: -259.158 where: short stacking energy: -121.113 Base-Backbone interact. energy: -0.004 local terms energy: -116.027488 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -34.505 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: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -379.441864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.441864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.608218 (E_RNA) where: Base-Base interactions energy: -254.174 where: short stacking energy: -114.715 Base-Backbone interact. energy: -1.136 local terms energy: -124.297563 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -36.434 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: 434 Temperature: 1.100000 Total energy: -355.266485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.266485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.507602 (E_RNA) where: Base-Base interactions energy: -246.034 where: short stacking energy: -113.694 Base-Backbone interact. energy: -0.270 local terms energy: -109.203613 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -33.290 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -356.638715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.638715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.700113 (E_RNA) where: Base-Base interactions energy: -243.337 where: short stacking energy: -107.572 Base-Backbone interact. energy: -0.595 local terms energy: -112.767849 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -31.597 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -345.836087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.836087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.886749 (E_RNA) where: Base-Base interactions energy: -242.384 where: short stacking energy: -103.368 Base-Backbone interact. energy: -0.335 local terms energy: -103.167665 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -32.815 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: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -344.961479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.961479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.248639 (E_RNA) where: Base-Base interactions energy: -240.273 where: short stacking energy: -110.592 Base-Backbone interact. energy: -0.367 local terms energy: -104.608291 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -31.859 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: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -294.700078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.700078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.072981 (E_RNA) where: Base-Base interactions energy: -200.803 where: short stacking energy: -89.102 Base-Backbone interact. energy: -0.606 local terms energy: -97.664063 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -21.724 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -314.795675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.795675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.137253 (E_RNA) where: Base-Base interactions energy: -223.635 where: short stacking energy: -97.996 Base-Backbone interact. energy: -0.013 local terms energy: -91.488920 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -12.916 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -27.607 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: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -405.613167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.613167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.727137 (E_RNA) where: Base-Base interactions energy: -271.435 where: short stacking energy: -121.547 Base-Backbone interact. energy: -0.442 local terms energy: -133.849863 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -387.813164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.813164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.890314 (E_RNA) where: Base-Base interactions energy: -265.449 where: short stacking energy: -115.503 Base-Backbone interact. energy: -0.000 local terms energy: -122.441365 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -371.147028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.147028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.272291 (E_RNA) where: Base-Base interactions energy: -244.394 where: short stacking energy: -111.478 Base-Backbone interact. energy: -0.577 local terms energy: -126.301433 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -32.112 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -362.297144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.297144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.472349 (E_RNA) where: Base-Base interactions energy: -246.345 where: short stacking energy: -107.988 Base-Backbone interact. energy: -0.522 local terms energy: -115.605446 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -31.065 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: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -363.253021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.253021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.666651 (E_RNA) where: Base-Base interactions energy: -246.168 where: short stacking energy: -114.912 Base-Backbone interact. energy: -0.586 local terms energy: -116.912797 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -34.779 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -343.191314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.191314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.298020 (E_RNA) where: Base-Base interactions energy: -236.565 where: short stacking energy: -103.087 Base-Backbone interact. energy: -0.424 local terms energy: -106.308538 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -31.290 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: 435 Temperature: 1.200000 Total energy: -349.998460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.998460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.390205 (E_RNA) where: Base-Base interactions energy: -239.974 where: short stacking energy: -110.592 Base-Backbone interact. energy: -0.415 local terms energy: -110.000964 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -33.470 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -339.091137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.091137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.285999 (E_RNA) where: Base-Base interactions energy: -238.417 where: short stacking energy: -104.842 Base-Backbone interact. energy: -0.183 local terms energy: -100.685888 where: bonds (distance) C4'-P energy: -12.212 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -29.204 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: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -334.434846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.434846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.475131 (E_RNA) where: Base-Base interactions energy: -227.653 where: short stacking energy: -104.172 Base-Backbone interact. energy: -0.241 local terms energy: -106.581062 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -326.239832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.239832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.455346 (E_RNA) where: Base-Base interactions energy: -211.680 where: short stacking energy: -91.644 Base-Backbone interact. energy: -0.128 local terms energy: -114.646659 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -27.526 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -392.641804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.641804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.724614 (E_RNA) where: Base-Base interactions energy: -270.033 where: short stacking energy: -126.223 Base-Backbone interact. energy: -0.442 local terms energy: -122.249742 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -379.976711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.976711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.052397 (E_RNA) where: Base-Base interactions energy: -261.213 where: short stacking energy: -116.379 Base-Backbone interact. energy: -0.230 local terms energy: -118.609287 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -374.366449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.366449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.631260 (E_RNA) where: Base-Base interactions energy: -247.580 where: short stacking energy: -113.368 Base-Backbone interact. energy: -0.048 local terms energy: -127.003517 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -33.879 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: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -355.979745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.979745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.619404 (E_RNA) where: Base-Base interactions energy: -241.536 where: short stacking energy: -98.140 Base-Backbone interact. energy: -0.024 local terms energy: -115.059591 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -27.170 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -372.258776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.258776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.614243 (E_RNA) where: Base-Base interactions energy: -246.987 where: short stacking energy: -111.581 Base-Backbone interact. energy: -0.291 local terms energy: -125.335421 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -31.934 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: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -343.866270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.866270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.178492 (E_RNA) where: Base-Base interactions energy: -242.487 where: short stacking energy: -103.147 Base-Backbone interact. energy: -0.771 local terms energy: -100.919696 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -26.842 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -352.956234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.956234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.106752 (E_RNA) where: Base-Base interactions energy: -237.313 where: short stacking energy: -101.346 Base-Backbone interact. energy: -0.609 local terms energy: -115.184377 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -35.208 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: 436 Temperature: 1.250000 Total energy: -342.783971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.783971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.071240 (E_RNA) where: Base-Base interactions energy: -231.593 where: short stacking energy: -97.949 Base-Backbone interact. energy: -0.093 local terms energy: -111.384651 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -32.052 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: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -353.625165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.625165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.842995 (E_RNA) where: Base-Base interactions energy: -244.030 where: short stacking energy: -106.508 Base-Backbone interact. energy: -0.147 local terms energy: -109.665897 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -31.093 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: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -321.556148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.556148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.131968 (E_RNA) where: Base-Base interactions energy: -220.956 where: short stacking energy: -95.873 Base-Backbone interact. energy: -0.183 local terms energy: -100.992753 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -26.553 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: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -397.179823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.179823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.347997 (E_RNA) where: Base-Base interactions energy: -276.956 where: short stacking energy: -122.677 Base-Backbone interact. energy: -0.634 local terms energy: -119.758149 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -378.584303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.584303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.713955 (E_RNA) where: Base-Base interactions energy: -260.203 where: short stacking energy: -119.803 Base-Backbone interact. energy: -0.448 local terms energy: -118.062658 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -382.243575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.243575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.699573 (E_RNA) where: Base-Base interactions energy: -256.659 where: short stacking energy: -117.048 Base-Backbone interact. energy: -1.111 local terms energy: -124.929024 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -365.238484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.238484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.805694 (E_RNA) where: Base-Base interactions energy: -242.380 where: short stacking energy: -112.873 Base-Backbone interact. energy: -0.002 local terms energy: -123.423872 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -359.127582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.127582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.303890 (E_RNA) where: Base-Base interactions energy: -249.959 where: short stacking energy: -114.677 Base-Backbone interact. energy: 4.437 local terms energy: -113.781468 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -30.377 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: 437 Temperature: 1.150000 Total energy: -357.902650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.902650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.160071 (E_RNA) where: Base-Base interactions energy: -252.943 where: short stacking energy: -119.814 Base-Backbone interact. energy: -0.030 local terms energy: -105.186791 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -348.622185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.622185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.838418 (E_RNA) where: Base-Base interactions energy: -239.970 where: short stacking energy: -106.319 Base-Backbone interact. energy: -1.052 local terms energy: -107.816335 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -33.094 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -346.143894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.143894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.368569 (E_RNA) where: Base-Base interactions energy: -242.443 where: short stacking energy: -104.385 Base-Backbone interact. energy: -0.824 local terms energy: -103.101668 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -3.299 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -319.912679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.912679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.628059 (E_RNA) where: Base-Base interactions energy: -216.061 where: short stacking energy: -98.189 Base-Backbone interact. energy: -0.002 local terms energy: -104.565824 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -28.162 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -327.856406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.856406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.098131 (E_RNA) where: Base-Base interactions energy: -234.255 where: short stacking energy: -100.567 Base-Backbone interact. energy: 1.508 local terms energy: -95.351408 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -26.183 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: 438 Temperature: 0.900000 Total energy: -393.124909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.124909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.241603 (E_RNA) where: Base-Base interactions energy: -259.297 where: short stacking energy: -115.398 Base-Backbone interact. energy: -0.046 local terms energy: -133.899210 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -390.040393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.040393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.040533 (E_RNA) where: Base-Base interactions energy: -272.296 where: short stacking energy: -123.746 Base-Backbone interact. energy: -0.281 local terms energy: -117.464435 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -34.179 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: 438 Temperature: 1.000000 Total energy: -367.007749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.007749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.034848 (E_RNA) where: Base-Base interactions energy: -253.556 where: short stacking energy: -109.116 Base-Backbone interact. energy: -0.010 local terms energy: -113.469381 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -29.742 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: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -370.359292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.359292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.499861 (E_RNA) where: Base-Base interactions energy: -248.318 where: short stacking energy: -112.686 Base-Backbone interact. energy: -0.075 local terms energy: -122.106425 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -369.215293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.215293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.366989 (E_RNA) where: Base-Base interactions energy: -261.064 where: short stacking energy: -108.687 Base-Backbone interact. energy: -0.578 local terms energy: -107.725248 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -34.014 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -369.307590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.307590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.416521 (E_RNA) where: Base-Base interactions energy: -251.517 where: short stacking energy: -117.638 Base-Backbone interact. energy: -0.745 local terms energy: -117.154966 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -38.803 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: 438 Temperature: 1.200000 Total energy: -350.841710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.841710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.997999 (E_RNA) where: Base-Base interactions energy: -244.281 where: short stacking energy: -92.180 Base-Backbone interact. energy: -0.919 local terms energy: -105.798538 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -31.414 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: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -339.987865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.987865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.539722 (E_RNA) where: Base-Base interactions energy: -245.033 where: short stacking energy: -105.562 Base-Backbone interact. energy: -0.576 local terms energy: -94.930631 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -31.802 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: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -322.078025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.078025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.068382 (E_RNA) where: Base-Base interactions energy: -213.774 where: short stacking energy: -93.756 Base-Backbone interact. energy: -0.365 local terms energy: -108.929449 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -30.289 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -322.390893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.390893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.460433 (E_RNA) where: Base-Base interactions energy: -222.748 where: short stacking energy: -87.647 Base-Backbone interact. energy: -0.039 local terms energy: -99.673745 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -23.515 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -399.090337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.090337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.143156 (E_RNA) where: Base-Base interactions energy: -272.801 where: short stacking energy: -122.832 Base-Backbone interact. energy: -0.086 local terms energy: -126.256366 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -37.013 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: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -393.423829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.423829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.686219 (E_RNA) where: Base-Base interactions energy: -267.595 where: short stacking energy: -117.279 Base-Backbone interact. energy: -0.000 local terms energy: -126.091354 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -378.375666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.375666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.482505 (E_RNA) where: Base-Base interactions energy: -265.668 where: short stacking energy: -113.689 Base-Backbone interact. energy: -0.268 local terms energy: -112.546709 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -32.266 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -363.884407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.884407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.915284 (E_RNA) where: Base-Base interactions energy: -241.364 where: short stacking energy: -105.027 Base-Backbone interact. energy: -0.050 local terms energy: -122.501043 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -30.068 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -359.961743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.961743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.289570 (E_RNA) where: Base-Base interactions energy: -239.829 where: short stacking energy: -107.826 Base-Backbone interact. energy: -0.003 local terms energy: -120.457028 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -34.976 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -354.199622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.199622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.369820 (E_RNA) where: Base-Base interactions energy: -241.165 where: short stacking energy: -108.757 Base-Backbone interact. energy: -0.333 local terms energy: -112.872633 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -33.783 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: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -353.243802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.243802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.308674 (E_RNA) where: Base-Base interactions energy: -242.031 where: short stacking energy: -107.304 Base-Backbone interact. energy: -0.024 local terms energy: -111.253616 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -28.972 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: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -340.000638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.000638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.376300 (E_RNA) where: Base-Base interactions energy: -238.294 where: short stacking energy: -100.879 Base-Backbone interact. energy: -0.005 local terms energy: -102.076676 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -29.932 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: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -355.348893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.348893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.439911 (E_RNA) where: Base-Base interactions energy: -248.491 where: short stacking energy: -105.753 Base-Backbone interact. energy: -0.002 local terms energy: -106.947034 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -327.293532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.293532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.737104 (E_RNA) where: Base-Base interactions energy: -224.915 where: short stacking energy: -100.816 Base-Backbone interact. energy: -1.136 local terms energy: -101.686490 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -29.616 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -394.335878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.335878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.479012 (E_RNA) where: Base-Base interactions energy: -270.828 where: short stacking energy: -125.552 Base-Backbone interact. energy: -0.330 local terms energy: -123.321416 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -382.138640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.138640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.220216 (E_RNA) where: Base-Base interactions energy: -256.575 where: short stacking energy: -113.105 Base-Backbone interact. energy: -0.025 local terms energy: -125.620578 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -33.506 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -384.008605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.008605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.033409 (E_RNA) where: Base-Base interactions energy: -257.278 where: short stacking energy: -113.664 Base-Backbone interact. energy: -0.002 local terms energy: -126.753400 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -377.274836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.274836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.474952 (E_RNA) where: Base-Base interactions energy: -261.226 where: short stacking energy: -111.777 Base-Backbone interact. energy: -0.043 local terms energy: -116.206144 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -372.349808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.349808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.647139 (E_RNA) where: Base-Base interactions energy: -246.062 where: short stacking energy: -112.109 Base-Backbone interact. energy: -0.006 local terms energy: -126.579154 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -359.430339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.430339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.706971 (E_RNA) where: Base-Base interactions energy: -245.372 where: short stacking energy: -109.801 Base-Backbone interact. energy: -0.003 local terms energy: -114.332660 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -31.232 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -344.279705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.279705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.373342 (E_RNA) where: Base-Base interactions energy: -230.646 where: short stacking energy: -99.014 Base-Backbone interact. energy: -0.548 local terms energy: -113.179700 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -330.031637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.031637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.299716 (E_RNA) where: Base-Base interactions energy: -227.150 where: short stacking energy: -103.941 Base-Backbone interact. energy: -0.067 local terms energy: -104.083190 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -30.910 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -333.094755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.094755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.451341 (E_RNA) where: Base-Base interactions energy: -220.697 where: short stacking energy: -91.912 Base-Backbone interact. energy: -0.117 local terms energy: -112.637088 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -28.144 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -330.237083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.237083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.604545 (E_RNA) where: Base-Base interactions energy: -223.800 where: short stacking energy: -102.001 Base-Backbone interact. energy: 0.803 local terms energy: -107.607971 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -31.625 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -399.084555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.084555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.121827 (E_RNA) where: Base-Base interactions energy: -278.168 where: short stacking energy: -123.519 Base-Backbone interact. energy: -1.682 local terms energy: -119.271340 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -384.644037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.644037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.842109 (E_RNA) where: Base-Base interactions energy: -263.763 where: short stacking energy: -119.385 Base-Backbone interact. energy: -0.123 local terms energy: -120.956316 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -35.002 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -382.143982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.143982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.205685 (E_RNA) where: Base-Base interactions energy: -261.276 where: short stacking energy: -112.878 Base-Backbone interact. energy: 0.878 local terms energy: -121.807133 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -35.705 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: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -363.034676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.034676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.157701 (E_RNA) where: Base-Base interactions energy: -242.693 where: short stacking energy: -106.792 Base-Backbone interact. energy: -0.003 local terms energy: -120.461878 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -32.215 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: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -356.130381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.130381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.471089 (E_RNA) where: Base-Base interactions energy: -250.747 where: short stacking energy: -109.619 Base-Backbone interact. energy: -0.458 local terms energy: -105.265925 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -356.313697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.313697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.620783 (E_RNA) where: Base-Base interactions energy: -246.075 where: short stacking energy: -112.993 Base-Backbone interact. energy: -0.676 local terms energy: -109.869410 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -33.548 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -341.549321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.549321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.636588 (E_RNA) where: Base-Base interactions energy: -236.283 where: short stacking energy: -96.543 Base-Backbone interact. energy: -0.246 local terms energy: -105.107773 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -29.139 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -336.150179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.150179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.576709 (E_RNA) where: Base-Base interactions energy: -226.507 where: short stacking energy: -102.093 Base-Backbone interact. energy: -0.188 local terms energy: -109.881817 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -332.260887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.260887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.717051 (E_RNA) where: Base-Base interactions energy: -225.819 where: short stacking energy: -93.867 Base-Backbone interact. energy: -0.158 local terms energy: -106.740352 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -31.500 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -322.497312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.497312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.090135 (E_RNA) where: Base-Base interactions energy: -214.874 where: short stacking energy: -93.596 Base-Backbone interact. energy: -0.010 local terms energy: -108.206062 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -29.759 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -397.536908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.536908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.607216 (E_RNA) where: Base-Base interactions energy: -265.650 where: short stacking energy: -119.875 Base-Backbone interact. energy: -0.625 local terms energy: -131.332188 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -38.572 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: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -381.593844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.593844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.732347 (E_RNA) where: Base-Base interactions energy: -256.880 where: short stacking energy: -120.266 Base-Backbone interact. energy: -0.432 local terms energy: -124.420454 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -368.670599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.670599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.760787 (E_RNA) where: Base-Base interactions energy: -248.537 where: short stacking energy: -111.924 Base-Backbone interact. energy: -0.070 local terms energy: -120.153520 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -30.252 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: 442 Temperature: 1.050000 Total energy: -379.011139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.011139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.054450 (E_RNA) where: Base-Base interactions energy: -255.765 where: short stacking energy: -115.301 Base-Backbone interact. energy: -0.495 local terms energy: -122.794917 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -368.200056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.200056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.453011 (E_RNA) where: Base-Base interactions energy: -245.370 where: short stacking energy: -114.675 Base-Backbone interact. energy: 1.785 local terms energy: -124.867427 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -357.629713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.629713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.666990 (E_RNA) where: Base-Base interactions energy: -246.693 where: short stacking energy: -115.394 Base-Backbone interact. energy: -0.100 local terms energy: -110.873465 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -38.893 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: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -349.426194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.426194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.588690 (E_RNA) where: Base-Base interactions energy: -242.182 where: short stacking energy: -110.281 Base-Backbone interact. energy: -0.011 local terms energy: -107.395903 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -327.577346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.577346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.976884 (E_RNA) where: Base-Base interactions energy: -228.721 where: short stacking energy: -98.010 Base-Backbone interact. energy: -0.212 local terms energy: -99.044128 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -26.976 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: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -322.216511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.216511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.271442 (E_RNA) where: Base-Base interactions energy: -228.977 where: short stacking energy: -96.644 Base-Backbone interact. energy: -0.073 local terms energy: -93.221112 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -12.174 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -28.186 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -323.247526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.247526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.861625 (E_RNA) where: Base-Base interactions energy: -227.277 where: short stacking energy: -95.049 Base-Backbone interact. energy: 0.996 local terms energy: -97.580733 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -27.647 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -390.333051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.333051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.477952 (E_RNA) where: Base-Base interactions energy: -269.676 where: short stacking energy: -121.381 Base-Backbone interact. energy: -0.847 local terms energy: -119.954521 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -35.804 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: 443 Temperature: 0.950000 Total energy: -383.722228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.722228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.050759 (E_RNA) where: Base-Base interactions energy: -253.287 where: short stacking energy: -117.207 Base-Backbone interact. energy: -0.614 local terms energy: -130.149616 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -377.301092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.301092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.466414 (E_RNA) where: Base-Base interactions energy: -262.034 where: short stacking energy: -114.635 Base-Backbone interact. energy: -0.370 local terms energy: -115.061719 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -32.821 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -366.264312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.264312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.428005 (E_RNA) where: Base-Base interactions energy: -245.314 where: short stacking energy: -101.320 Base-Backbone interact. energy: -0.580 local terms energy: -120.533760 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -34.027 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -364.177426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.177426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.478885 (E_RNA) where: Base-Base interactions energy: -245.051 where: short stacking energy: -109.028 Base-Backbone interact. energy: -0.015 local terms energy: -119.413011 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -349.505490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.505490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.791539 (E_RNA) where: Base-Base interactions energy: -239.338 where: short stacking energy: -104.151 Base-Backbone interact. energy: -0.017 local terms energy: -110.436527 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -30.443 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: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -346.321726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.321726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.576986 (E_RNA) where: Base-Base interactions energy: -241.158 where: short stacking energy: -100.613 Base-Backbone interact. energy: -0.701 local terms energy: -104.717334 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -30.043 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -343.434959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.434959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.635870 (E_RNA) where: Base-Base interactions energy: -240.148 where: short stacking energy: -105.669 Base-Backbone interact. energy: -0.019 local terms energy: -103.469115 where: bonds (distance) C4'-P energy: -11.616 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -32.330 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: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -330.145934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.145934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.411522 (E_RNA) where: Base-Base interactions energy: -228.474 where: short stacking energy: -107.023 Base-Backbone interact. energy: -0.025 local terms energy: -101.912330 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -5.473 tors. eta vs tors. theta energy: -31.757 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: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -321.324053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.324053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.672032 (E_RNA) where: Base-Base interactions energy: -218.437 where: short stacking energy: -92.113 Base-Backbone interact. energy: -0.170 local terms energy: -103.065481 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -30.309 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -393.954562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.954562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.202969 (E_RNA) where: Base-Base interactions energy: -265.150 where: short stacking energy: -117.974 Base-Backbone interact. energy: -0.030 local terms energy: -129.022958 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -377.731803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.731803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.843467 (E_RNA) where: Base-Base interactions energy: -260.134 where: short stacking energy: -118.558 Base-Backbone interact. energy: -1.069 local terms energy: -116.639929 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -371.779161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.779161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.070574 (E_RNA) where: Base-Base interactions energy: -247.490 where: short stacking energy: -109.130 Base-Backbone interact. energy: -0.298 local terms energy: -124.282439 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -33.094 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: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -362.611304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.611304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.695975 (E_RNA) where: Base-Base interactions energy: -253.135 where: short stacking energy: -110.655 Base-Backbone interact. energy: -0.323 local terms energy: -109.237274 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -354.911198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.911198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.193150 (E_RNA) where: Base-Base interactions energy: -236.686 where: short stacking energy: -100.736 Base-Backbone interact. energy: -0.593 local terms energy: -117.914221 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -33.248 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -335.249172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.249172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.317075 (E_RNA) where: Base-Base interactions energy: -227.958 where: short stacking energy: -93.977 Base-Backbone interact. energy: -0.226 local terms energy: -109.133461 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -31.380 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -353.403312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.403312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.499445 (E_RNA) where: Base-Base interactions energy: -245.710 where: short stacking energy: -100.202 Base-Backbone interact. energy: -0.753 local terms energy: -107.036983 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -32.304 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: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -335.605584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.605584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.119330 (E_RNA) where: Base-Base interactions energy: -223.569 where: short stacking energy: -101.225 Base-Backbone interact. energy: -0.002 local terms energy: -112.548184 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -32.403 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -330.442710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.442710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.916740 (E_RNA) where: Base-Base interactions energy: -225.499 where: short stacking energy: -93.876 Base-Backbone interact. energy: -0.001 local terms energy: -105.417560 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -31.604 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: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -328.175202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.175202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.485084 (E_RNA) where: Base-Base interactions energy: -231.676 where: short stacking energy: -103.690 Base-Backbone interact. energy: -0.108 local terms energy: -96.701109 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -26.550 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -387.428200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.428200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.546594 (E_RNA) where: Base-Base interactions energy: -271.761 where: short stacking energy: -122.905 Base-Backbone interact. energy: -0.123 local terms energy: -115.662784 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -380.384144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.384144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.454596 (E_RNA) where: Base-Base interactions energy: -266.963 where: short stacking energy: -112.965 Base-Backbone interact. energy: -0.488 local terms energy: -113.003908 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -32.439 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: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -369.089348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.089348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.139376 (E_RNA) where: Base-Base interactions energy: -257.124 where: short stacking energy: -110.461 Base-Backbone interact. energy: -0.211 local terms energy: -111.804760 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -370.696361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.696361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.058477 (E_RNA) where: Base-Base interactions energy: -249.480 where: short stacking energy: -108.174 Base-Backbone interact. energy: -0.634 local terms energy: -120.944463 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -35.099 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: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -361.403545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.403545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.485000 (E_RNA) where: Base-Base interactions energy: -239.415 where: short stacking energy: -107.493 Base-Backbone interact. energy: 0.311 local terms energy: -122.380547 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -350.608646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.608646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.977987 (E_RNA) where: Base-Base interactions energy: -237.845 where: short stacking energy: -109.611 Base-Backbone interact. energy: -0.003 local terms energy: -113.130528 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -35.370 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -348.728157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.728157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.289010 (E_RNA) where: Base-Base interactions energy: -238.261 where: short stacking energy: -98.082 Base-Backbone interact. energy: -0.051 local terms energy: -110.976739 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -32.468 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: 445 Temperature: 1.250000 Total energy: -334.052707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.052707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.848018 (E_RNA) where: Base-Base interactions energy: -221.255 where: short stacking energy: -95.023 Base-Backbone interact. energy: -0.488 local terms energy: -113.105276 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -27.522 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: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -327.830921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.830921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.067479 (E_RNA) where: Base-Base interactions energy: -229.345 where: short stacking energy: -102.337 Base-Backbone interact. energy: -0.002 local terms energy: -98.720378 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -27.704 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -320.817152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.817152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.579428 (E_RNA) where: Base-Base interactions energy: -225.069 where: short stacking energy: -92.677 Base-Backbone interact. energy: -0.173 local terms energy: -96.337127 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -27.092 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -393.668747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.668747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.754777 (E_RNA) where: Base-Base interactions energy: -260.901 where: short stacking energy: -113.080 Base-Backbone interact. energy: -0.852 local terms energy: -132.001891 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -383.017524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.017524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.220555 (E_RNA) where: Base-Base interactions energy: -263.261 where: short stacking energy: -112.408 Base-Backbone interact. energy: -0.921 local terms energy: -119.038638 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -381.922228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.922228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.062936 (E_RNA) where: Base-Base interactions energy: -259.141 where: short stacking energy: -117.472 Base-Backbone interact. energy: -0.050 local terms energy: -122.872163 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -35.262 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -381.049491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.049491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.208776 (E_RNA) where: Base-Base interactions energy: -259.430 where: short stacking energy: -115.429 Base-Backbone interact. energy: -0.016 local terms energy: -121.763200 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -35.375 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -357.111413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.111413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.472546 (E_RNA) where: Base-Base interactions energy: -243.412 where: short stacking energy: -110.737 Base-Backbone interact. energy: -0.003 local terms energy: -114.057523 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -33.260 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: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -353.895458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.895458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.328944 (E_RNA) where: Base-Base interactions energy: -238.017 where: short stacking energy: -106.324 Base-Backbone interact. energy: -0.020 local terms energy: -116.291969 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -33.002 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: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -338.819608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.819608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.053770 (E_RNA) where: Base-Base interactions energy: -239.525 where: short stacking energy: -106.987 Base-Backbone interact. energy: -0.002 local terms energy: -99.527553 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -31.517 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -351.896977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.896977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.100701 (E_RNA) where: Base-Base interactions energy: -235.055 where: short stacking energy: -104.485 Base-Backbone interact. energy: -0.347 local terms energy: -116.698552 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -31.189 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: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -341.675157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.675157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.720758 (E_RNA) where: Base-Base interactions energy: -228.900 where: short stacking energy: -98.350 Base-Backbone interact. energy: -1.314 local terms energy: -111.506767 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -31.280 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -322.010416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.010416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.200160 (E_RNA) where: Base-Base interactions energy: -230.750 where: short stacking energy: -100.733 Base-Backbone interact. energy: -0.031 local terms energy: -91.419307 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -6.902 tors. eta vs tors. theta energy: -32.705 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: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -388.142493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.142493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.208285 (E_RNA) where: Base-Base interactions energy: -267.535 where: short stacking energy: -124.828 Base-Backbone interact. energy: -0.008 local terms energy: -120.665348 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -38.389 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: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -390.334342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.334342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.555818 (E_RNA) where: Base-Base interactions energy: -265.624 where: short stacking energy: -116.318 Base-Backbone interact. energy: -0.268 local terms energy: -124.663652 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -35.970 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: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -381.867168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.867168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.964231 (E_RNA) where: Base-Base interactions energy: -259.658 where: short stacking energy: -110.567 Base-Backbone interact. energy: -0.007 local terms energy: -122.298920 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -361.542614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.542614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.754658 (E_RNA) where: Base-Base interactions energy: -239.985 where: short stacking energy: -103.149 Base-Backbone interact. energy: -0.100 local terms energy: -121.669334 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -369.528418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.528418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.183004 (E_RNA) where: Base-Base interactions energy: -257.270 where: short stacking energy: -114.675 Base-Backbone interact. energy: -0.283 local terms energy: -112.630318 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -339.667298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.667298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.723741 (E_RNA) where: Base-Base interactions energy: -231.908 where: short stacking energy: -95.075 Base-Backbone interact. energy: -0.077 local terms energy: -107.738405 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -25.638 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -343.816550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.816550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.419054 (E_RNA) where: Base-Base interactions energy: -229.222 where: short stacking energy: -106.636 Base-Backbone interact. energy: 1.452 local terms energy: -116.649332 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -28.969 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -336.783097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.783097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.161813 (E_RNA) where: Base-Base interactions energy: -225.000 where: short stacking energy: -96.580 Base-Backbone interact. energy: -0.061 local terms energy: -112.100254 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -31.010 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -338.456863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.456863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.521047 (E_RNA) where: Base-Base interactions energy: -229.783 where: short stacking energy: -98.558 Base-Backbone interact. energy: -0.148 local terms energy: -108.589491 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -29.143 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: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -333.514494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.514494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.826374 (E_RNA) where: Base-Base interactions energy: -239.344 where: short stacking energy: -102.842 Base-Backbone interact. energy: -0.002 local terms energy: -94.480468 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -29.460 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -398.313799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.313799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.390999 (E_RNA) where: Base-Base interactions energy: -274.778 where: short stacking energy: -123.793 Base-Backbone interact. energy: -1.002 local terms energy: -122.611692 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -379.530732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.530732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.697403 (E_RNA) where: Base-Base interactions energy: -260.555 where: short stacking energy: -119.038 Base-Backbone interact. energy: -0.498 local terms energy: -118.644412 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -35.751 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: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -381.683661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.683661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.759686 (E_RNA) where: Base-Base interactions energy: -255.594 where: short stacking energy: -105.954 Base-Backbone interact. energy: -0.100 local terms energy: -126.065734 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -34.395 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: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -374.765389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.765389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.098583 (E_RNA) where: Base-Base interactions energy: -259.737 where: short stacking energy: -117.795 Base-Backbone interact. energy: -0.002 local terms energy: -115.359217 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -34.807 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: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -364.800409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.800409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.063882 (E_RNA) where: Base-Base interactions energy: -239.921 where: short stacking energy: -109.865 Base-Backbone interact. energy: -0.006 local terms energy: -125.137010 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -358.607484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.607484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.316396 (E_RNA) where: Base-Base interactions energy: -238.543 where: short stacking energy: -110.155 Base-Backbone interact. energy: -0.097 local terms energy: -120.677078 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -33.309 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: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -347.420451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.420451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.594353 (E_RNA) where: Base-Base interactions energy: -242.347 where: short stacking energy: -108.731 Base-Backbone interact. energy: -0.143 local terms energy: -105.103815 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -33.536 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: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -358.745782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.745782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.128894 (E_RNA) where: Base-Base interactions energy: -240.052 where: short stacking energy: -108.117 Base-Backbone interact. energy: -0.078 local terms energy: -118.998291 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -32.678 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -335.064882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.064882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.451376 (E_RNA) where: Base-Base interactions energy: -222.445 where: short stacking energy: -99.717 Base-Backbone interact. energy: 1.115 local terms energy: -114.121551 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -30.322 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -331.995642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.995642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.324344 (E_RNA) where: Base-Base interactions energy: -231.931 where: short stacking energy: -104.739 Base-Backbone interact. energy: -0.035 local terms energy: -100.358702 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -29.484 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -399.668498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.668498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.973969 (E_RNA) where: Base-Base interactions energy: -273.208 where: short stacking energy: -121.140 Base-Backbone interact. energy: -0.404 local terms energy: -126.362200 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -35.501 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: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -396.489996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.489996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.912346 (E_RNA) where: Base-Base interactions energy: -265.720 where: short stacking energy: -121.434 Base-Backbone interact. energy: -0.050 local terms energy: -131.141962 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -378.275622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.275622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.739286 (E_RNA) where: Base-Base interactions energy: -256.603 where: short stacking energy: -119.250 Base-Backbone interact. energy: -0.085 local terms energy: -122.051209 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -362.814167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.814167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.959144 (E_RNA) where: Base-Base interactions energy: -238.646 where: short stacking energy: -98.058 Base-Backbone interact. energy: -0.011 local terms energy: -124.301438 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -29.682 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: 449 Temperature: 1.100000 Total energy: -363.977529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.977529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.186123 (E_RNA) where: Base-Base interactions energy: -248.632 where: short stacking energy: -114.879 Base-Backbone interact. energy: -0.101 local terms energy: -115.453518 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -33.071 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -360.823922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.823922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.427657 (E_RNA) where: Base-Base interactions energy: -242.709 where: short stacking energy: -103.775 Base-Backbone interact. energy: -0.003 local terms energy: -118.715569 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -349.023810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.023810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.467556 (E_RNA) where: Base-Base interactions energy: -239.085 where: short stacking energy: -106.015 Base-Backbone interact. energy: -0.001 local terms energy: -110.380930 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -32.000 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -355.526048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.526048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.776960 (E_RNA) where: Base-Base interactions energy: -244.171 where: short stacking energy: -102.201 Base-Backbone interact. energy: -0.072 local terms energy: -111.534093 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -31.592 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -336.398949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.398949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.731249 (E_RNA) where: Base-Base interactions energy: -226.443 where: short stacking energy: -96.846 Base-Backbone interact. energy: -0.083 local terms energy: -110.205308 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -31.302 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: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -327.968287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.968287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.573268 (E_RNA) where: Base-Base interactions energy: -229.338 where: short stacking energy: -105.031 Base-Backbone interact. energy: -0.681 local terms energy: -98.554481 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -28.513 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -394.707828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.707828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.766008 (E_RNA) where: Base-Base interactions energy: -273.762 where: short stacking energy: -124.039 Base-Backbone interact. energy: 0.694 local terms energy: -121.697425 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -35.006 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -386.256412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.256412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.325395 (E_RNA) where: Base-Base interactions energy: -260.251 where: short stacking energy: -115.551 Base-Backbone interact. energy: -0.640 local terms energy: -125.434377 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -373.447282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.447282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.489213 (E_RNA) where: Base-Base interactions energy: -254.916 where: short stacking energy: -114.745 Base-Backbone interact. energy: -1.861 local terms energy: -116.712477 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -35.365 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: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -361.607944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.607944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.763912 (E_RNA) where: Base-Base interactions energy: -249.083 where: short stacking energy: -110.146 Base-Backbone interact. energy: -0.010 local terms energy: -112.670259 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -34.146 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: 450 Temperature: 1.100000 Total energy: -368.151490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.151490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.337782 (E_RNA) where: Base-Base interactions energy: -257.096 where: short stacking energy: -111.356 Base-Backbone interact. energy: -0.039 local terms energy: -111.202013 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -31.972 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: 450 Temperature: 1.150000 Total energy: -363.182712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.182712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.315382 (E_RNA) where: Base-Base interactions energy: -240.953 where: short stacking energy: -105.526 Base-Backbone interact. energy: -0.014 local terms energy: -122.348878 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -350.557463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.557463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.965956 (E_RNA) where: Base-Base interactions energy: -241.699 where: short stacking energy: -111.567 Base-Backbone interact. energy: -0.007 local terms energy: -109.260046 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -32.475 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: 450 Temperature: 1.250000 Total energy: -337.896937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.896937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.037671 (E_RNA) where: Base-Base interactions energy: -229.361 where: short stacking energy: -102.952 Base-Backbone interact. energy: -0.101 local terms energy: -108.575655 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -31.049 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: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -334.008356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.008356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.555246 (E_RNA) where: Base-Base interactions energy: -230.445 where: short stacking energy: -97.689 Base-Backbone interact. energy: 0.048 local terms energy: -104.158353 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -29.696 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -326.938519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.938519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.962597 (E_RNA) where: Base-Base interactions energy: -227.718 where: short stacking energy: -95.669 Base-Backbone interact. energy: -0.024 local terms energy: -99.221354 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -35.136 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -387.668183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.668183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.769252 (E_RNA) where: Base-Base interactions energy: -266.977 where: short stacking energy: -122.009 Base-Backbone interact. energy: -0.954 local terms energy: -119.838251 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -37.325 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: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -383.400953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.400953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.483841 (E_RNA) where: Base-Base interactions energy: -268.386 where: short stacking energy: -123.062 Base-Backbone interact. energy: -0.317 local terms energy: -114.780858 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -34.517 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: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -382.753956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.753956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.250326 (E_RNA) where: Base-Base interactions energy: -257.999 where: short stacking energy: -122.258 Base-Backbone interact. energy: -0.005 local terms energy: -125.246322 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -37.598 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: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -361.720253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.720253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.893588 (E_RNA) where: Base-Base interactions energy: -244.834 where: short stacking energy: -109.085 Base-Backbone interact. energy: -0.317 local terms energy: -116.742804 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -32.104 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: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -362.608220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.608220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.913037 (E_RNA) where: Base-Base interactions energy: -249.867 where: short stacking energy: -112.595 Base-Backbone interact. energy: -0.639 local terms energy: -112.406781 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -31.087 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: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -354.104845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.104845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.417758 (E_RNA) where: Base-Base interactions energy: -236.124 where: short stacking energy: -109.768 Base-Backbone interact. energy: -0.305 local terms energy: -117.989410 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -34.049 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: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -345.187939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.187939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.347127 (E_RNA) where: Base-Base interactions energy: -234.405 where: short stacking energy: -103.054 Base-Backbone interact. energy: -0.003 local terms energy: -110.938333 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -31.532 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -337.586873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.586873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.213629 (E_RNA) where: Base-Base interactions energy: -242.048 where: short stacking energy: -105.558 Base-Backbone interact. energy: -0.019 local terms energy: -96.147111 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -29.764 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -332.237884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.237884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.425184 (E_RNA) where: Base-Base interactions energy: -223.743 where: short stacking energy: -95.280 Base-Backbone interact. energy: 0.039 local terms energy: -108.720829 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -30.691 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: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -335.076311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.076311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.326707 (E_RNA) where: Base-Base interactions energy: -226.579 where: short stacking energy: -97.735 Base-Backbone interact. energy: -0.468 local terms energy: -108.280305 where: bonds (distance) C4'-P energy: -11.198 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -31.860 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -389.126487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.126487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.286114 (E_RNA) where: Base-Base interactions energy: -263.636 where: short stacking energy: -119.574 Base-Backbone interact. energy: -0.218 local terms energy: -125.432309 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -36.982 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: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -389.557301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.557301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.799204 (E_RNA) where: Base-Base interactions energy: -266.675 where: short stacking energy: -122.241 Base-Backbone interact. energy: -0.073 local terms energy: -123.050521 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -383.812676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.812676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.870177 (E_RNA) where: Base-Base interactions energy: -264.436 where: short stacking energy: -122.434 Base-Backbone interact. energy: -0.016 local terms energy: -119.418973 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -38.805 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: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -361.701251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.701251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.886441 (E_RNA) where: Base-Base interactions energy: -241.570 where: short stacking energy: -105.755 Base-Backbone interact. energy: -0.003 local terms energy: -120.313014 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -32.915 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -373.688185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.688185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.927418 (E_RNA) where: Base-Base interactions energy: -246.915 where: short stacking energy: -112.709 Base-Backbone interact. energy: 0.103 local terms energy: -127.116251 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -37.936 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: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -358.868233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.868233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.449530 (E_RNA) where: Base-Base interactions energy: -247.958 where: short stacking energy: -113.533 Base-Backbone interact. energy: -0.033 local terms energy: -111.458252 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -32.934 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -364.141667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.141667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.429462 (E_RNA) where: Base-Base interactions energy: -247.892 where: short stacking energy: -114.376 Base-Backbone interact. energy: -0.004 local terms energy: -116.533251 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -38.855 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: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -340.688236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.688236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.980721 (E_RNA) where: Base-Base interactions energy: -229.811 where: short stacking energy: -99.055 Base-Backbone interact. energy: -0.427 local terms energy: -110.742693 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -26.822 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -323.513826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.513826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.276144 (E_RNA) where: Base-Base interactions energy: -211.979 where: short stacking energy: -92.560 Base-Backbone interact. energy: -0.390 local terms energy: -111.907025 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -29.109 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -324.276420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.276420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.931916 (E_RNA) where: Base-Base interactions energy: -224.822 where: short stacking energy: -96.969 Base-Backbone interact. energy: -0.017 local terms energy: -101.093614 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -28.973 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -394.917949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.917949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.258396 (E_RNA) where: Base-Base interactions energy: -263.560 where: short stacking energy: -120.736 Base-Backbone interact. energy: -0.930 local terms energy: -130.769132 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -37.415 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: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -370.607225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.607225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.355503 (E_RNA) where: Base-Base interactions energy: -246.237 where: short stacking energy: -114.923 Base-Backbone interact. energy: -0.008 local terms energy: -125.110038 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -36.715 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: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -378.173828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.173828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.240924 (E_RNA) where: Base-Base interactions energy: -270.453 where: short stacking energy: -118.291 Base-Backbone interact. energy: -0.001 local terms energy: -107.786921 where: bonds (distance) C4'-P energy: -12.179 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -367.187530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.187530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.584030 (E_RNA) where: Base-Base interactions energy: -248.218 where: short stacking energy: -108.204 Base-Backbone interact. energy: -0.242 local terms energy: -119.124696 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -378.893473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.893473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.096958 (E_RNA) where: Base-Base interactions energy: -265.512 where: short stacking energy: -118.032 Base-Backbone interact. energy: -0.003 local terms energy: -113.581974 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -35.665 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: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -358.384241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.384241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.703545 (E_RNA) where: Base-Base interactions energy: -239.117 where: short stacking energy: -101.758 Base-Backbone interact. energy: -0.809 local terms energy: -118.777665 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -32.251 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -345.161141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.161141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.330832 (E_RNA) where: Base-Base interactions energy: -235.638 where: short stacking energy: -103.758 Base-Backbone interact. energy: -0.414 local terms energy: -109.277988 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -29.849 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: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -343.768350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.768350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.787322 (E_RNA) where: Base-Base interactions energy: -235.722 where: short stacking energy: -92.194 Base-Backbone interact. energy: -0.024 local terms energy: -108.041469 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -31.295 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -345.841975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.841975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.378600 (E_RNA) where: Base-Base interactions energy: -225.307 where: short stacking energy: -102.905 Base-Backbone interact. energy: -0.817 local terms energy: -120.254160 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -34.112 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -328.381787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.381787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.141497 (E_RNA) where: Base-Base interactions energy: -227.853 where: short stacking energy: -99.193 Base-Backbone interact. energy: 0.169 local terms energy: -101.456806 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -31.872 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -394.414598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.414598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.551780 (E_RNA) where: Base-Base interactions energy: -264.376 where: short stacking energy: -119.872 Base-Backbone interact. energy: -0.149 local terms energy: -130.026890 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -39.401 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: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -381.009554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.009554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.035542 (E_RNA) where: Base-Base interactions energy: -258.713 where: short stacking energy: -113.842 Base-Backbone interact. energy: -0.046 local terms energy: -122.277136 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -33.925 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -375.123928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.123928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.346424 (E_RNA) where: Base-Base interactions energy: -252.358 where: short stacking energy: -116.399 Base-Backbone interact. energy: -0.059 local terms energy: -122.929387 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -33.233 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -378.336313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.336313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.776019 (E_RNA) where: Base-Base interactions energy: -256.694 where: short stacking energy: -110.698 Base-Backbone interact. energy: -0.881 local terms energy: -121.201176 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -33.058 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -362.315243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.315243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.379620 (E_RNA) where: Base-Base interactions energy: -251.689 where: short stacking energy: -108.077 Base-Backbone interact. energy: -0.391 local terms energy: -110.300202 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -353.260919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.260919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.401747 (E_RNA) where: Base-Base interactions energy: -242.602 where: short stacking energy: -102.205 Base-Backbone interact. energy: -1.667 local terms energy: -109.133296 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -30.096 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: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -362.244001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.244001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.601475 (E_RNA) where: Base-Base interactions energy: -247.028 where: short stacking energy: -105.859 Base-Backbone interact. energy: -0.004 local terms energy: -115.569926 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -340.006724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.006724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.367329 (E_RNA) where: Base-Base interactions energy: -220.702 where: short stacking energy: -97.224 Base-Backbone interact. energy: -0.140 local terms energy: -119.525858 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -32.206 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -330.439103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.439103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.688052 (E_RNA) where: Base-Base interactions energy: -229.341 where: short stacking energy: -106.401 Base-Backbone interact. energy: -0.289 local terms energy: -101.058142 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -33.072 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -329.947568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.947568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.615913 (E_RNA) where: Base-Base interactions energy: -221.140 where: short stacking energy: -98.368 Base-Backbone interact. energy: -0.005 local terms energy: -109.471580 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -27.883 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: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -396.705744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.705744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.875317 (E_RNA) where: Base-Base interactions energy: -265.554 where: short stacking energy: -125.845 Base-Backbone interact. energy: -0.025 local terms energy: -131.296179 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -378.741925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.741925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.858337 (E_RNA) where: Base-Base interactions energy: -263.174 where: short stacking energy: -114.637 Base-Backbone interact. energy: -0.289 local terms energy: -115.395009 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -30.409 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -377.111313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.111313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.255050 (E_RNA) where: Base-Base interactions energy: -253.998 where: short stacking energy: -119.119 Base-Backbone interact. energy: -0.912 local terms energy: -122.344950 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -367.889324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.889324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.318515 (E_RNA) where: Base-Base interactions energy: -252.418 where: short stacking energy: -114.490 Base-Backbone interact. energy: -0.000 local terms energy: -115.899614 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -35.117 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -362.463678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.463678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.699730 (E_RNA) where: Base-Base interactions energy: -247.580 where: short stacking energy: -106.440 Base-Backbone interact. energy: -0.820 local terms energy: -114.299869 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -28.500 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: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -359.577360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.577360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.290880 (E_RNA) where: Base-Base interactions energy: -242.907 where: short stacking energy: -99.701 Base-Backbone interact. energy: -1.038 local terms energy: -116.345838 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -360.870800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.870800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.146578 (E_RNA) where: Base-Base interactions energy: -247.130 where: short stacking energy: -100.791 Base-Backbone interact. energy: -0.609 local terms energy: -113.407670 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -31.271 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: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -335.300967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.300967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.469789 (E_RNA) where: Base-Base interactions energy: -224.440 where: short stacking energy: -93.097 Base-Backbone interact. energy: -0.105 local terms energy: -110.924457 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -31.694 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -336.076505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.076505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.339255 (E_RNA) where: Base-Base interactions energy: -232.311 where: short stacking energy: -100.938 Base-Backbone interact. energy: -0.041 local terms energy: -103.986883 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -21.268 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: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -304.245148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.245148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.728649 (E_RNA) where: Base-Base interactions energy: -209.085 where: short stacking energy: -88.953 Base-Backbone interact. energy: -0.056 local terms energy: -95.588105 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -25.190 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: 456 Temperature: 0.900000 Total energy: -386.705963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.705963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.083428 (E_RNA) where: Base-Base interactions energy: -269.356 where: short stacking energy: -120.819 Base-Backbone interact. energy: -0.059 local terms energy: -117.669279 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -36.058 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: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -390.825214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.825214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.008638 (E_RNA) where: Base-Base interactions energy: -262.195 where: short stacking energy: -118.100 Base-Backbone interact. energy: -2.295 local terms energy: -126.518097 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -371.618419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.618419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.666858 (E_RNA) where: Base-Base interactions energy: -254.692 where: short stacking energy: -110.569 Base-Backbone interact. energy: -0.195 local terms energy: -116.780073 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -33.670 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -358.690643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.690643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.815187 (E_RNA) where: Base-Base interactions energy: -247.101 where: short stacking energy: -108.978 Base-Backbone interact. energy: -0.043 local terms energy: -111.671867 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -29.471 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: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -360.254727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.254727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.349857 (E_RNA) where: Base-Base interactions energy: -248.494 where: short stacking energy: -112.941 Base-Backbone interact. energy: -0.514 local terms energy: -111.341601 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -33.360 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: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -358.686023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.686023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.813525 (E_RNA) where: Base-Base interactions energy: -252.394 where: short stacking energy: -106.915 Base-Backbone interact. energy: -0.006 local terms energy: -106.413502 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -10.663 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -34.417 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -358.599794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.599794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.741890 (E_RNA) where: Base-Base interactions energy: -246.577 where: short stacking energy: -105.433 Base-Backbone interact. energy: -0.026 local terms energy: -112.138432 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -34.875 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: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -352.047844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.047844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.126543 (E_RNA) where: Base-Base interactions energy: -247.310 where: short stacking energy: -112.915 Base-Backbone interact. energy: 0.474 local terms energy: -105.289867 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -33.109 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: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -289.844372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.844372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.472847 (E_RNA) where: Base-Base interactions energy: -192.124 where: short stacking energy: -84.794 Base-Backbone interact. energy: 0.759 local terms energy: -102.107524 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -26.335 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -317.841334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.841334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.521664 (E_RNA) where: Base-Base interactions energy: -212.632 where: short stacking energy: -89.244 Base-Backbone interact. energy: -0.269 local terms energy: -105.620748 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -29.425 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -398.112251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.112251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.160186 (E_RNA) where: Base-Base interactions energy: -273.004 where: short stacking energy: -126.645 Base-Backbone interact. energy: -0.042 local terms energy: -125.114462 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -377.051367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.051367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.188231 (E_RNA) where: Base-Base interactions energy: -253.908 where: short stacking energy: -114.547 Base-Backbone interact. energy: -0.626 local terms energy: -122.654498 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -36.615 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: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -374.966217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.966217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.043846 (E_RNA) where: Base-Base interactions energy: -251.974 where: short stacking energy: -108.631 Base-Backbone interact. energy: -0.624 local terms energy: -122.446072 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -33.864 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: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -367.739991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.739991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.772275 (E_RNA) where: Base-Base interactions energy: -263.283 where: short stacking energy: -119.280 Base-Backbone interact. energy: -0.011 local terms energy: -104.478298 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -34.042 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: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -366.251644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.251644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.456557 (E_RNA) where: Base-Base interactions energy: -251.126 where: short stacking energy: -108.807 Base-Backbone interact. energy: -0.014 local terms energy: -115.317028 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -36.106 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: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -352.659695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.659695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.093336 (E_RNA) where: Base-Base interactions energy: -236.374 where: short stacking energy: -104.158 Base-Backbone interact. energy: -0.263 local terms energy: -116.456288 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -28.746 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -362.527693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.527693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.564059 (E_RNA) where: Base-Base interactions energy: -249.311 where: short stacking energy: -115.927 Base-Backbone interact. energy: -0.770 local terms energy: -112.482928 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -29.494 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: 457 Temperature: 1.250000 Total energy: -337.151487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.151487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.624671 (E_RNA) where: Base-Base interactions energy: -222.351 where: short stacking energy: -92.990 Base-Backbone interact. energy: -0.766 local terms energy: -114.507753 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -34.109 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: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -281.293312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.293312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.336041 (E_RNA) where: Base-Base interactions energy: -184.095 where: short stacking energy: -74.655 Base-Backbone interact. energy: -0.345 local terms energy: -97.895982 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -18.134 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -321.425431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.425431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.068984 (E_RNA) where: Base-Base interactions energy: -221.864 where: short stacking energy: -100.097 Base-Backbone interact. energy: -0.022 local terms energy: -100.182324 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -8.731 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -391.735105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.735105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.833675 (E_RNA) where: Base-Base interactions energy: -261.386 where: short stacking energy: -120.050 Base-Backbone interact. energy: -0.500 local terms energy: -129.947126 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -393.285361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.285361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.457546 (E_RNA) where: Base-Base interactions energy: -262.649 where: short stacking energy: -114.987 Base-Backbone interact. energy: -1.633 local terms energy: -129.175285 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -38.077 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: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -374.230311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.230311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.381242 (E_RNA) where: Base-Base interactions energy: -261.319 where: short stacking energy: -115.052 Base-Backbone interact. energy: -0.041 local terms energy: -113.020873 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -34.921 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: 458 Temperature: 1.050000 Total energy: -375.979936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.979936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.135616 (E_RNA) where: Base-Base interactions energy: -252.490 where: short stacking energy: -115.136 Base-Backbone interact. energy: 2.586 local terms energy: -126.231124 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -38.592 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: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -365.034095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.034095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.668406 (E_RNA) where: Base-Base interactions energy: -243.062 where: short stacking energy: -106.878 Base-Backbone interact. energy: -1.020 local terms energy: -121.586278 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -34.113 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: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -366.447321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.447321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.691039 (E_RNA) where: Base-Base interactions energy: -254.430 where: short stacking energy: -106.090 Base-Backbone interact. energy: -0.254 local terms energy: -112.006301 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -27.329 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: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -344.921221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.921221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.133497 (E_RNA) where: Base-Base interactions energy: -244.214 where: short stacking energy: -107.162 Base-Backbone interact. energy: -0.176 local terms energy: -100.742727 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -10.486 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -33.978 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: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -337.203983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.203983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.268274 (E_RNA) where: Base-Base interactions energy: -231.162 where: short stacking energy: -102.476 Base-Backbone interact. energy: -0.035 local terms energy: -106.071398 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -30.096 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -339.383788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.383788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.598764 (E_RNA) where: Base-Base interactions energy: -231.219 where: short stacking energy: -98.416 Base-Backbone interact. energy: -0.026 local terms energy: -108.353602 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -26.961 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: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -280.643836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.643836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.144992 (E_RNA) where: Base-Base interactions energy: -209.576 where: short stacking energy: -86.720 Base-Backbone interact. energy: -0.034 local terms energy: -75.534424 where: bonds (distance) C4'-P energy: -10.275 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: -19.942 Dist. restrs. and SS energy: 4.501 (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: 459 Temperature: 0.900000 Total energy: -402.392794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.392794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.611026 (E_RNA) where: Base-Base interactions energy: -273.682 where: short stacking energy: -123.719 Base-Backbone interact. energy: -2.649 local terms energy: -126.279694 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -38.977 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: 459 Temperature: 0.950000 Total energy: -387.604268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.604268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.658407 (E_RNA) where: Base-Base interactions energy: -262.845 where: short stacking energy: -118.066 Base-Backbone interact. energy: -0.584 local terms energy: -124.229235 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -39.257 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: 459 Temperature: 1.000000 Total energy: -376.961759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.961759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.069712 (E_RNA) where: Base-Base interactions energy: -257.386 where: short stacking energy: -117.268 Base-Backbone interact. energy: -0.516 local terms energy: -119.168559 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -377.372774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.372774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.563987 (E_RNA) where: Base-Base interactions energy: -260.182 where: short stacking energy: -110.424 Base-Backbone interact. energy: -0.116 local terms energy: -117.265787 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -359.128378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.128378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.243932 (E_RNA) where: Base-Base interactions energy: -245.222 where: short stacking energy: -108.184 Base-Backbone interact. energy: -0.240 local terms energy: -113.781544 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -33.044 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: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -356.275086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.275086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.630522 (E_RNA) where: Base-Base interactions energy: -248.561 where: short stacking energy: -107.144 Base-Backbone interact. energy: -0.096 local terms energy: -107.973515 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -355.709381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.709381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.810840 (E_RNA) where: Base-Base interactions energy: -242.536 where: short stacking energy: -99.264 Base-Backbone interact. energy: -0.544 local terms energy: -112.730663 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -28.642 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -346.693818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.693818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.818285 (E_RNA) where: Base-Base interactions energy: -233.103 where: short stacking energy: -105.484 Base-Backbone interact. energy: -0.022 local terms energy: -113.693706 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -30.840 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -321.014693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.014693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.317135 (E_RNA) where: Base-Base interactions energy: -218.436 where: short stacking energy: -94.593 Base-Backbone interact. energy: -0.014 local terms energy: -102.866486 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -33.286 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -286.072004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.072004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.196938 (E_RNA) where: Base-Base interactions energy: -191.968 where: short stacking energy: -82.043 Base-Backbone interact. energy: 0.662 local terms energy: -97.890950 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -21.407 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -391.579269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.579269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.698847 (E_RNA) where: Base-Base interactions energy: -265.044 where: short stacking energy: -115.051 Base-Backbone interact. energy: -0.483 local terms energy: -126.171259 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -38.538 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: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -379.078074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.078074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.272090 (E_RNA) where: Base-Base interactions energy: -257.339 where: short stacking energy: -119.298 Base-Backbone interact. energy: -0.497 local terms energy: -121.436144 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -372.375067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.375067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.544047 (E_RNA) where: Base-Base interactions energy: -254.723 where: short stacking energy: -122.431 Base-Backbone interact. energy: -0.032 local terms energy: -117.788259 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -368.261738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.261738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.333995 (E_RNA) where: Base-Base interactions energy: -252.211 where: short stacking energy: -118.530 Base-Backbone interact. energy: -0.086 local terms energy: -116.036437 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -363.571442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.571442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.632452 (E_RNA) where: Base-Base interactions energy: -239.182 where: short stacking energy: -98.340 Base-Backbone interact. energy: -0.105 local terms energy: -124.345364 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -364.103518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.103518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.347667 (E_RNA) where: Base-Base interactions energy: -249.998 where: short stacking energy: -121.410 Base-Backbone interact. energy: -0.000 local terms energy: -114.349202 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -33.016 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: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -348.076988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.076988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.448879 (E_RNA) where: Base-Base interactions energy: -239.165 where: short stacking energy: -100.648 Base-Backbone interact. energy: -0.005 local terms energy: -109.279422 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -35.647 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: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -340.216486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.216486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.622991 (E_RNA) where: Base-Base interactions energy: -224.417 where: short stacking energy: -91.580 Base-Backbone interact. energy: -0.391 local terms energy: -115.814849 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -328.333933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.333933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.433029 (E_RNA) where: Base-Base interactions energy: -219.455 where: short stacking energy: -90.621 Base-Backbone interact. energy: -0.361 local terms energy: -108.617220 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -27.518 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -300.547376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.547376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.160478 (E_RNA) where: Base-Base interactions energy: -200.096 where: short stacking energy: -93.059 Base-Backbone interact. energy: -0.202 local terms energy: -106.862189 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -26.211 Dist. restrs. and SS energy: 6.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -393.414541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.414541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.604478 (E_RNA) where: Base-Base interactions energy: -270.224 where: short stacking energy: -119.809 Base-Backbone interact. energy: -0.009 local terms energy: -123.371948 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -36.020 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: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -390.809182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.809182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.867360 (E_RNA) where: Base-Base interactions energy: -268.012 where: short stacking energy: -118.019 Base-Backbone interact. energy: -0.240 local terms energy: -122.615312 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -34.556 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -375.194507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.194507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.332022 (E_RNA) where: Base-Base interactions energy: -251.200 where: short stacking energy: -114.628 Base-Backbone interact. energy: -0.015 local terms energy: -124.117023 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -38.757 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: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -375.736723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.736723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.878672 (E_RNA) where: Base-Base interactions energy: -252.075 where: short stacking energy: -106.870 Base-Backbone interact. energy: -1.836 local terms energy: -121.967621 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -35.692 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -370.679801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.679801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.815988 (E_RNA) where: Base-Base interactions energy: -257.019 where: short stacking energy: -117.456 Base-Backbone interact. energy: -0.212 local terms energy: -113.585636 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -351.321018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.321018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.469040 (E_RNA) where: Base-Base interactions energy: -239.993 where: short stacking energy: -100.259 Base-Backbone interact. energy: -0.715 local terms energy: -110.761550 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -29.850 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: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -345.925038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.925038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.034199 (E_RNA) where: Base-Base interactions energy: -236.106 where: short stacking energy: -104.721 Base-Backbone interact. energy: -0.630 local terms energy: -109.298202 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -31.135 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: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -335.245673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.245673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.917098 (E_RNA) where: Base-Base interactions energy: -231.549 where: short stacking energy: -99.369 Base-Backbone interact. energy: -1.027 local terms energy: -103.341359 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -31.838 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: 9, replica: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -336.903708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.903708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.403720 (E_RNA) where: Base-Base interactions energy: -228.494 where: short stacking energy: -99.665 Base-Backbone interact. energy: -0.391 local terms energy: -108.518519 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -30.710 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: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -300.871106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.871106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.054066 (E_RNA) where: Base-Base interactions energy: -197.105 where: short stacking energy: -79.436 Base-Backbone interact. energy: 0.358 local terms energy: -104.307736 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -27.504 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -392.356727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.356727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.445843 (E_RNA) where: Base-Base interactions energy: -268.485 where: short stacking energy: -119.543 Base-Backbone interact. energy: -0.402 local terms energy: -123.558161 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -32.659 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -391.973681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.973681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.230461 (E_RNA) where: Base-Base interactions energy: -265.798 where: short stacking energy: -121.408 Base-Backbone interact. energy: -2.277 local terms energy: -124.155509 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -37.248 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: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -369.474614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.474614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.628006 (E_RNA) where: Base-Base interactions energy: -254.258 where: short stacking energy: -110.549 Base-Backbone interact. energy: -0.582 local terms energy: -114.787987 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -32.142 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -364.780980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.780980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.834372 (E_RNA) where: Base-Base interactions energy: -244.202 where: short stacking energy: -105.605 Base-Backbone interact. energy: -0.395 local terms energy: -120.236539 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -32.404 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: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -365.442119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.442119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.959395 (E_RNA) where: Base-Base interactions energy: -239.604 where: short stacking energy: -109.204 Base-Backbone interact. energy: -0.168 local terms energy: -126.186471 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -36.267 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: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -357.580121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.580121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.679979 (E_RNA) where: Base-Base interactions energy: -243.116 where: short stacking energy: -110.450 Base-Backbone interact. energy: -1.581 local terms energy: -112.982737 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -34.977 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: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -356.229650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.229650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.772958 (E_RNA) where: Base-Base interactions energy: -239.495 where: short stacking energy: -106.668 Base-Backbone interact. energy: 1.569 local terms energy: -118.846519 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -32.978 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: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -327.847505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.847505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.289149 (E_RNA) where: Base-Base interactions energy: -218.737 where: short stacking energy: -98.355 Base-Backbone interact. energy: -0.073 local terms energy: -109.478587 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -26.482 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -331.259374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.259374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.630502 (E_RNA) where: Base-Base interactions energy: -230.091 where: short stacking energy: -97.532 Base-Backbone interact. energy: -0.301 local terms energy: -101.239333 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -30.118 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -331.237891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.237891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.667135 (E_RNA) where: Base-Base interactions energy: -222.704 where: short stacking energy: -98.162 Base-Backbone interact. energy: -0.223 local terms energy: -108.740547 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -30.638 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -389.876013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.876013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.102143 (E_RNA) where: Base-Base interactions energy: -262.626 where: short stacking energy: -116.124 Base-Backbone interact. energy: -0.092 local terms energy: -127.384264 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -36.269 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: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -389.972303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.972303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.340904 (E_RNA) where: Base-Base interactions energy: -268.245 where: short stacking energy: -124.983 Base-Backbone interact. energy: -0.087 local terms energy: -122.009114 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -374.348771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.348771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.711275 (E_RNA) where: Base-Base interactions energy: -250.583 where: short stacking energy: -111.852 Base-Backbone interact. energy: -0.013 local terms energy: -124.115689 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -34.142 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: 463 Temperature: 1.050000 Total energy: -366.987669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.987669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.514801 (E_RNA) where: Base-Base interactions energy: -246.926 where: short stacking energy: -108.229 Base-Backbone interact. energy: -0.122 local terms energy: -120.466481 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -31.361 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -362.490092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.490092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.664758 (E_RNA) where: Base-Base interactions energy: -244.922 where: short stacking energy: -111.244 Base-Backbone interact. energy: -0.530 local terms energy: -117.212132 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -33.624 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: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -349.388813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.388813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.503782 (E_RNA) where: Base-Base interactions energy: -252.128 where: short stacking energy: -107.852 Base-Backbone interact. energy: -0.010 local terms energy: -97.365864 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -11.154 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -32.691 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -349.901677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.901677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.938786 (E_RNA) where: Base-Base interactions energy: -237.418 where: short stacking energy: -97.266 Base-Backbone interact. energy: -0.488 local terms energy: -112.032589 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -31.665 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -339.229329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.229329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.510085 (E_RNA) where: Base-Base interactions energy: -238.172 where: short stacking energy: -109.102 Base-Backbone interact. energy: -0.013 local terms energy: -101.325286 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -11.113 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -333.282888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.282888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.377710 (E_RNA) where: Base-Base interactions energy: -229.275 where: short stacking energy: -98.548 Base-Backbone interact. energy: -1.139 local terms energy: -102.964104 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -30.418 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -317.972702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.972702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.658261 (E_RNA) where: Base-Base interactions energy: -224.502 where: short stacking energy: -95.870 Base-Backbone interact. energy: -0.010 local terms energy: -94.146232 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: -28.310 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -400.407442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.407442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.438766 (E_RNA) where: Base-Base interactions energy: -269.767 where: short stacking energy: -115.975 Base-Backbone interact. energy: -0.002 local terms energy: -130.669576 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -393.492050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.492050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.624960 (E_RNA) where: Base-Base interactions energy: -263.647 where: short stacking energy: -118.053 Base-Backbone interact. energy: -0.003 local terms energy: -129.975432 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -374.423519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.423519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.716582 (E_RNA) where: Base-Base interactions energy: -249.014 where: short stacking energy: -109.985 Base-Backbone interact. energy: -0.009 local terms energy: -125.692964 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -378.034934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.034934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.072268 (E_RNA) where: Base-Base interactions energy: -255.157 where: short stacking energy: -111.217 Base-Backbone interact. energy: -0.160 local terms energy: -122.755168 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -32.294 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: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -363.330044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.330044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.588311 (E_RNA) where: Base-Base interactions energy: -241.959 where: short stacking energy: -101.896 Base-Backbone interact. energy: -0.494 local terms energy: -121.134775 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -35.196 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: 464 Temperature: 1.150000 Total energy: -343.957786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.957786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.086646 (E_RNA) where: Base-Base interactions energy: -232.756 where: short stacking energy: -102.074 Base-Backbone interact. energy: -0.432 local terms energy: -110.898822 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -34.998 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -336.958684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.958684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.302943 (E_RNA) where: Base-Base interactions energy: -228.407 where: short stacking energy: -97.445 Base-Backbone interact. energy: -0.429 local terms energy: -108.467004 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -29.618 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: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -331.944027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.944027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.377992 (E_RNA) where: Base-Base interactions energy: -233.955 where: short stacking energy: -103.266 Base-Backbone interact. energy: -0.305 local terms energy: -98.117712 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -29.138 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -338.584208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.584208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.182389 (E_RNA) where: Base-Base interactions energy: -231.659 where: short stacking energy: -106.891 Base-Backbone interact. energy: -0.055 local terms energy: -107.468053 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -317.166533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.166533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.273450 (E_RNA) where: Base-Base interactions energy: -224.182 where: short stacking energy: -99.943 Base-Backbone interact. energy: -0.243 local terms energy: -92.848494 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -27.170 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -394.906881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.906881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.078347 (E_RNA) where: Base-Base interactions energy: -265.549 where: short stacking energy: -122.419 Base-Backbone interact. energy: -0.633 local terms energy: -128.896909 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -380.264114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.264114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.837919 (E_RNA) where: Base-Base interactions energy: -259.490 where: short stacking energy: -117.912 Base-Backbone interact. energy: -0.000 local terms energy: -121.347400 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -32.931 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -376.475841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.475841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.766203 (E_RNA) where: Base-Base interactions energy: -259.445 where: short stacking energy: -115.611 Base-Backbone interact. energy: -0.081 local terms energy: -117.239616 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -39.777 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: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -380.817754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.817754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.961671 (E_RNA) where: Base-Base interactions energy: -259.036 where: short stacking energy: -119.229 Base-Backbone interact. energy: -0.239 local terms energy: -121.686707 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -36.840 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: 465 Temperature: 1.100000 Total energy: -374.885626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.885626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.054543 (E_RNA) where: Base-Base interactions energy: -256.419 where: short stacking energy: -113.715 Base-Backbone interact. energy: -0.090 local terms energy: -118.545488 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -347.955487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.955487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.369998 (E_RNA) where: Base-Base interactions energy: -233.427 where: short stacking energy: -108.132 Base-Backbone interact. energy: -0.109 local terms energy: -114.833939 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -32.585 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: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -352.566229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.566229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.633015 (E_RNA) where: Base-Base interactions energy: -238.459 where: short stacking energy: -109.683 Base-Backbone interact. energy: -0.118 local terms energy: -114.055684 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -340.392483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.392483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.612948 (E_RNA) where: Base-Base interactions energy: -236.907 where: short stacking energy: -102.613 Base-Backbone interact. energy: -0.477 local terms energy: -103.228944 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -28.381 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -334.555584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.555584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.654221 (E_RNA) where: Base-Base interactions energy: -225.348 where: short stacking energy: -100.899 Base-Backbone interact. energy: -0.328 local terms energy: -109.978307 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -28.061 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -314.614375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.614375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.887630 (E_RNA) where: Base-Base interactions energy: -210.870 where: short stacking energy: -80.792 Base-Backbone interact. energy: -0.064 local terms energy: -103.953797 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -28.338 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: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -397.823237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.823237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.829043 (E_RNA) where: Base-Base interactions energy: -267.429 where: short stacking energy: -123.026 Base-Backbone interact. energy: -0.592 local terms energy: -129.808042 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -34.692 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: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -394.030385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.030385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.160268 (E_RNA) where: Base-Base interactions energy: -272.354 where: short stacking energy: -122.762 Base-Backbone interact. energy: -1.212 local terms energy: -120.594099 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -37.934 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -379.443884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.443884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.508463 (E_RNA) where: Base-Base interactions energy: -256.577 where: short stacking energy: -118.158 Base-Backbone interact. energy: 0.608 local terms energy: -123.539516 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -37.083 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: 466 Temperature: 1.050000 Total energy: -357.925434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.925434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.036944 (E_RNA) where: Base-Base interactions energy: -247.702 where: short stacking energy: -109.333 Base-Backbone interact. energy: -0.036 local terms energy: -110.298745 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -30.640 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: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -355.947202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.947202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.149558 (E_RNA) where: Base-Base interactions energy: -251.918 where: short stacking energy: -115.635 Base-Backbone interact. energy: -0.236 local terms energy: -103.994957 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -357.932546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.932546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.280372 (E_RNA) where: Base-Base interactions energy: -245.187 where: short stacking energy: -103.910 Base-Backbone interact. energy: -0.398 local terms energy: -112.694731 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -34.124 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: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -349.452254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.452254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.865052 (E_RNA) where: Base-Base interactions energy: -232.231 where: short stacking energy: -111.940 Base-Backbone interact. energy: -0.026 local terms energy: -117.608084 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -33.730 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: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -340.726214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.726214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.056389 (E_RNA) where: Base-Base interactions energy: -229.288 where: short stacking energy: -95.240 Base-Backbone interact. energy: -0.018 local terms energy: -111.749908 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -29.954 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: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -319.806936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.806936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.574557 (E_RNA) where: Base-Base interactions energy: -215.014 where: short stacking energy: -93.597 Base-Backbone interact. energy: -0.008 local terms energy: -105.552667 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -30.675 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -332.640463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.640463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.074555 (E_RNA) where: Base-Base interactions energy: -224.889 where: short stacking energy: -96.732 Base-Backbone interact. energy: -0.751 local terms energy: -107.434576 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -29.814 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: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -397.674442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.674442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.704791 (E_RNA) where: Base-Base interactions energy: -263.979 where: short stacking energy: -112.053 Base-Backbone interact. energy: -0.710 local terms energy: -133.015684 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -36.881 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: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -382.008926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.008926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.251624 (E_RNA) where: Base-Base interactions energy: -262.496 where: short stacking energy: -120.371 Base-Backbone interact. energy: -0.002 local terms energy: -119.753712 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -34.391 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: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -379.213499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.213499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.500778 (E_RNA) where: Base-Base interactions energy: -260.047 where: short stacking energy: -117.988 Base-Backbone interact. energy: -0.006 local terms energy: -119.447608 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -39.627 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: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -374.408507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.408507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.588672 (E_RNA) where: Base-Base interactions energy: -258.718 where: short stacking energy: -121.153 Base-Backbone interact. energy: -1.362 local terms energy: -114.508770 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -38.541 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: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -356.178517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.178517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.271613 (E_RNA) where: Base-Base interactions energy: -245.363 where: short stacking energy: -105.573 Base-Backbone interact. energy: -0.074 local terms energy: -110.834428 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -33.098 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -363.115687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.115687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.405352 (E_RNA) where: Base-Base interactions energy: -244.085 where: short stacking energy: -112.866 Base-Backbone interact. energy: -0.041 local terms energy: -119.278784 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -353.043660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.043660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.347858 (E_RNA) where: Base-Base interactions energy: -243.701 where: short stacking energy: -114.569 Base-Backbone interact. energy: 0.812 local terms energy: -110.459075 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -349.152845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.152845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.506311 (E_RNA) where: Base-Base interactions energy: -242.442 where: short stacking energy: -107.113 Base-Backbone interact. energy: -1.386 local terms energy: -105.678348 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -32.340 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: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -333.427278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.427278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.057609 (E_RNA) where: Base-Base interactions energy: -221.266 where: short stacking energy: -94.381 Base-Backbone interact. energy: -0.670 local terms energy: -112.122458 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -32.596 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: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -309.473989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.473989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.955874 (E_RNA) where: Base-Base interactions energy: -223.142 where: short stacking energy: -89.613 Base-Backbone interact. energy: 1.082 local terms energy: -87.895996 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -4.089 tors. eta vs tors. theta energy: -24.627 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: 1, replica: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -384.020116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.020116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.208363 (E_RNA) where: Base-Base interactions energy: -260.985 where: short stacking energy: -115.832 Base-Backbone interact. energy: -1.024 local terms energy: -122.199174 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -34.505 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: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -385.692738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.692738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.799811 (E_RNA) where: Base-Base interactions energy: -266.270 where: short stacking energy: -125.237 Base-Backbone interact. energy: -0.536 local terms energy: -118.993527 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -35.562 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: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -377.314249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.314249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.530801 (E_RNA) where: Base-Base interactions energy: -255.071 where: short stacking energy: -113.609 Base-Backbone interact. energy: -0.677 local terms energy: -121.782852 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -377.334148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.334148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.424309 (E_RNA) where: Base-Base interactions energy: -242.264 where: short stacking energy: -111.171 Base-Backbone interact. energy: -0.150 local terms energy: -135.010090 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -374.167659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.167659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.330537 (E_RNA) where: Base-Base interactions energy: -263.037 where: short stacking energy: -112.569 Base-Backbone interact. energy: -0.657 local terms energy: -110.637371 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -35.136 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: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -354.762074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.762074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.051209 (E_RNA) where: Base-Base interactions energy: -236.689 where: short stacking energy: -95.852 Base-Backbone interact. energy: -0.098 local terms energy: -118.264821 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -339.078513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.078513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.393799 (E_RNA) where: Base-Base interactions energy: -228.254 where: short stacking energy: -90.856 Base-Backbone interact. energy: -0.225 local terms energy: -110.915056 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -30.956 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: 468 Temperature: 1.250000 Total energy: -334.059179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.059179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.389038 (E_RNA) where: Base-Base interactions energy: -233.032 where: short stacking energy: -103.765 Base-Backbone interact. energy: -0.001 local terms energy: -101.355894 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -26.799 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: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -318.326542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.326542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.930962 (E_RNA) where: Base-Base interactions energy: -214.850 where: short stacking energy: -89.887 Base-Backbone interact. energy: -0.020 local terms energy: -104.060816 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -21.561 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -309.353776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.353776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.185352 (E_RNA) where: Base-Base interactions energy: -208.604 where: short stacking energy: -89.581 Base-Backbone interact. energy: -0.009 local terms energy: -101.572598 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -28.718 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -395.494722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.494722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.532384 (E_RNA) where: Base-Base interactions energy: -269.829 where: short stacking energy: -123.846 Base-Backbone interact. energy: -0.019 local terms energy: -125.684283 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -399.918521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.918521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.095702 (E_RNA) where: Base-Base interactions energy: -267.498 where: short stacking energy: -120.404 Base-Backbone interact. energy: 2.198 local terms energy: -134.796283 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -368.316327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.316327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.520762 (E_RNA) where: Base-Base interactions energy: -251.750 where: short stacking energy: -105.383 Base-Backbone interact. energy: -0.044 local terms energy: -116.726152 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -31.862 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -358.158491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.158491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.436656 (E_RNA) where: Base-Base interactions energy: -248.910 where: short stacking energy: -106.614 Base-Backbone interact. energy: -0.033 local terms energy: -109.493317 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -32.072 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -364.010140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.010140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.156725 (E_RNA) where: Base-Base interactions energy: -248.514 where: short stacking energy: -107.128 Base-Backbone interact. energy: -0.557 local terms energy: -115.085771 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -32.614 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: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -354.508257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.508257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.596279 (E_RNA) where: Base-Base interactions energy: -240.117 where: short stacking energy: -105.421 Base-Backbone interact. energy: -0.008 local terms energy: -114.470636 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -32.713 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: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -337.982410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.982410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.093199 (E_RNA) where: Base-Base interactions energy: -234.538 where: short stacking energy: -102.658 Base-Backbone interact. energy: 0.487 local terms energy: -104.042109 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -32.527 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -341.375319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.375319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.639946 (E_RNA) where: Base-Base interactions energy: -237.830 where: short stacking energy: -111.567 Base-Backbone interact. energy: -0.091 local terms energy: -103.718778 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -31.722 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: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -327.850783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.850783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.421004 (E_RNA) where: Base-Base interactions energy: -233.481 where: short stacking energy: -97.325 Base-Backbone interact. energy: 0.633 local terms energy: -95.573142 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -333.950338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.950338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.028028 (E_RNA) where: Base-Base interactions energy: -229.781 where: short stacking energy: -108.278 Base-Backbone interact. energy: -0.167 local terms energy: -104.079984 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -29.922 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -395.949970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.949970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.061685 (E_RNA) where: Base-Base interactions energy: -270.181 where: short stacking energy: -123.303 Base-Backbone interact. energy: -0.792 local terms energy: -125.088756 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -386.892071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.892071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.940025 (E_RNA) where: Base-Base interactions energy: -261.193 where: short stacking energy: -115.161 Base-Backbone interact. energy: 0.494 local terms energy: -126.241523 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -363.766141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.766141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.066638 (E_RNA) where: Base-Base interactions energy: -244.498 where: short stacking energy: -111.552 Base-Backbone interact. energy: -0.010 local terms energy: -119.558901 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -34.345 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -370.883768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.883768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.027482 (E_RNA) where: Base-Base interactions energy: -255.021 where: short stacking energy: -111.562 Base-Backbone interact. energy: -1.031 local terms energy: -114.975179 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -36.089 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: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -363.179526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.179526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.245883 (E_RNA) where: Base-Base interactions energy: -249.257 where: short stacking energy: -119.419 Base-Backbone interact. energy: -0.467 local terms energy: -113.522534 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -36.082 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: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -366.533572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.533572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.832396 (E_RNA) where: Base-Base interactions energy: -244.077 where: short stacking energy: -110.007 Base-Backbone interact. energy: -0.000 local terms energy: -122.755361 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -34.503 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -362.494833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.494833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.570019 (E_RNA) where: Base-Base interactions energy: -244.369 where: short stacking energy: -103.670 Base-Backbone interact. energy: -0.007 local terms energy: -118.193264 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -342.822319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.822319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.207981 (E_RNA) where: Base-Base interactions energy: -232.056 where: short stacking energy: -96.594 Base-Backbone interact. energy: -0.003 local terms energy: -111.148849 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -342.357823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.357823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.715338 (E_RNA) where: Base-Base interactions energy: -231.245 where: short stacking energy: -102.467 Base-Backbone interact. energy: -0.083 local terms energy: -111.387241 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -31.985 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: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -309.795182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.795182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.164197 (E_RNA) where: Base-Base interactions energy: -224.887 where: short stacking energy: -97.004 Base-Backbone interact. energy: -0.823 local terms energy: -84.453642 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -27.072 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: 471 Temperature: 0.900000 Total energy: -394.557459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.557459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.652558 (E_RNA) where: Base-Base interactions energy: -271.896 where: short stacking energy: -128.117 Base-Backbone interact. energy: -0.062 local terms energy: -122.693741 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -368.288969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.288969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.461372 (E_RNA) where: Base-Base interactions energy: -254.987 where: short stacking energy: -108.970 Base-Backbone interact. energy: -0.064 local terms energy: -113.410610 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -27.849 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -371.903849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.903849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.956647 (E_RNA) where: Base-Base interactions energy: -252.202 where: short stacking energy: -110.722 Base-Backbone interact. energy: -0.094 local terms energy: -119.661209 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -374.123539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.123539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.180386 (E_RNA) where: Base-Base interactions energy: -255.974 where: short stacking energy: -113.352 Base-Backbone interact. energy: -0.223 local terms energy: -117.983550 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -34.289 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -362.855985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.855985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.976154 (E_RNA) where: Base-Base interactions energy: -240.215 where: short stacking energy: -103.369 Base-Backbone interact. energy: -0.798 local terms energy: -121.962751 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -31.203 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: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -356.531015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.531015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.590089 (E_RNA) where: Base-Base interactions energy: -250.279 where: short stacking energy: -106.777 Base-Backbone interact. energy: -0.013 local terms energy: -106.297477 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -32.974 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: 471 Temperature: 1.200000 Total energy: -351.004012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.004012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.164432 (E_RNA) where: Base-Base interactions energy: -243.383 where: short stacking energy: -110.769 Base-Backbone interact. energy: -0.010 local terms energy: -107.772357 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -35.263 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: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -346.263496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.263496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.749725 (E_RNA) where: Base-Base interactions energy: -232.775 where: short stacking energy: -110.320 Base-Backbone interact. energy: -0.499 local terms energy: -113.475970 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -11.228 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -36.176 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: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -334.258925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.258925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.869236 (E_RNA) where: Base-Base interactions energy: -231.788 where: short stacking energy: -101.631 Base-Backbone interact. energy: -1.937 local terms energy: -101.143936 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -32.819 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -309.785068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.785068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.960239 (E_RNA) where: Base-Base interactions energy: -208.494 where: short stacking energy: -90.769 Base-Backbone interact. energy: -0.630 local terms energy: -100.836402 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -26.491 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -383.772524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.772524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.825189 (E_RNA) where: Base-Base interactions energy: -264.486 where: short stacking energy: -119.205 Base-Backbone interact. energy: -0.002 local terms energy: -119.337314 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -32.381 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -392.670337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.670337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.029993 (E_RNA) where: Base-Base interactions energy: -264.036 where: short stacking energy: -118.835 Base-Backbone interact. energy: -0.004 local terms energy: -128.990488 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -367.409184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.409184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.828859 (E_RNA) where: Base-Base interactions energy: -246.244 where: short stacking energy: -108.483 Base-Backbone interact. energy: -0.099 local terms energy: -121.486275 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -32.923 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: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -373.321245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.321245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.477753 (E_RNA) where: Base-Base interactions energy: -252.033 where: short stacking energy: -116.178 Base-Backbone interact. energy: -0.790 local terms energy: -120.654648 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -37.154 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: 472 Temperature: 1.100000 Total energy: -361.717356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.717356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.925102 (E_RNA) where: Base-Base interactions energy: -245.522 where: short stacking energy: -113.922 Base-Backbone interact. energy: -0.071 local terms energy: -116.332251 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -34.333 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: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -347.634146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.634146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.798828 (E_RNA) where: Base-Base interactions energy: -239.737 where: short stacking energy: -105.606 Base-Backbone interact. energy: -0.664 local terms energy: -107.398209 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -31.903 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: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -344.877058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.877058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.951010 (E_RNA) where: Base-Base interactions energy: -232.947 where: short stacking energy: -99.152 Base-Backbone interact. energy: -0.043 local terms energy: -111.960123 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -29.781 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -360.248531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.248531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.417526 (E_RNA) where: Base-Base interactions energy: -243.591 where: short stacking energy: -108.581 Base-Backbone interact. energy: -0.388 local terms energy: -116.437657 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -33.542 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -301.408877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.408877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.780465 (E_RNA) where: Base-Base interactions energy: -207.399 where: short stacking energy: -91.689 Base-Backbone interact. energy: -0.696 local terms energy: -94.685869 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -7.350 tors. eta vs tors. theta energy: -28.144 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -312.152381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.152381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.082970 (E_RNA) where: Base-Base interactions energy: -215.978 where: short stacking energy: -99.166 Base-Backbone interact. energy: -0.024 local terms energy: -97.081018 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -11.934 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -27.944 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -374.426639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.426639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.547542 (E_RNA) where: Base-Base interactions energy: -254.262 where: short stacking energy: -114.093 Base-Backbone interact. energy: -0.049 local terms energy: -120.237224 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -387.669546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.669546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.015434 (E_RNA) where: Base-Base interactions energy: -262.910 where: short stacking energy: -119.086 Base-Backbone interact. energy: -0.849 local terms energy: -124.256457 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -381.016235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.016235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.049645 (E_RNA) where: Base-Base interactions energy: -261.526 where: short stacking energy: -109.362 Base-Backbone interact. energy: -0.218 local terms energy: -119.306036 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -361.862103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.862103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.964366 (E_RNA) where: Base-Base interactions energy: -250.463 where: short stacking energy: -111.264 Base-Backbone interact. energy: 0.347 local terms energy: -111.848270 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -29.880 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -365.773782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.773782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.852514 (E_RNA) where: Base-Base interactions energy: -250.852 where: short stacking energy: -113.111 Base-Backbone interact. energy: -0.180 local terms energy: -114.820296 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -34.143 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: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -354.142714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.142714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.753684 (E_RNA) where: Base-Base interactions energy: -241.463 where: short stacking energy: -108.987 Base-Backbone interact. energy: -0.041 local terms energy: -113.250334 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -36.095 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: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -348.458232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.458232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.681693 (E_RNA) where: Base-Base interactions energy: -233.459 where: short stacking energy: -107.965 Base-Backbone interact. energy: 0.599 local terms energy: -115.821361 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -293.554925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.554925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.270450 (E_RNA) where: Base-Base interactions energy: -196.507 where: short stacking energy: -81.748 Base-Backbone interact. energy: -0.150 local terms energy: -98.613505 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -26.210 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -324.704805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.704805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.966974 (E_RNA) where: Base-Base interactions energy: -223.771 where: short stacking energy: -89.771 Base-Backbone interact. energy: -0.024 local terms energy: -101.171582 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -29.203 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -330.005524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.005524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.562104 (E_RNA) where: Base-Base interactions energy: -218.271 where: short stacking energy: -84.368 Base-Backbone interact. energy: -0.040 local terms energy: -112.251357 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -25.978 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -398.026562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.026562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.249863 (E_RNA) where: Base-Base interactions energy: -269.973 where: short stacking energy: -123.268 Base-Backbone interact. energy: -0.177 local terms energy: -128.099158 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -38.020 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: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -381.757567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.757567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.937919 (E_RNA) where: Base-Base interactions energy: -263.354 where: short stacking energy: -119.616 Base-Backbone interact. energy: -0.010 local terms energy: -118.573209 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -30.556 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -364.394723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.394723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.511186 (E_RNA) where: Base-Base interactions energy: -245.345 where: short stacking energy: -104.531 Base-Backbone interact. energy: -0.007 local terms energy: -119.159214 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -31.652 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: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -365.431213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.431213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.526751 (E_RNA) where: Base-Base interactions energy: -249.364 where: short stacking energy: -111.214 Base-Backbone interact. energy: -0.005 local terms energy: -116.157023 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -33.972 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: 474 Temperature: 1.100000 Total energy: -351.936052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.936052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.177313 (E_RNA) where: Base-Base interactions energy: -240.429 where: short stacking energy: -102.738 Base-Backbone interact. energy: -0.333 local terms energy: -111.415185 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -29.417 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -356.048459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.048459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.240430 (E_RNA) where: Base-Base interactions energy: -240.310 where: short stacking energy: -105.949 Base-Backbone interact. energy: -0.010 local terms energy: -115.920954 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -32.373 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -346.602788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.602788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.679313 (E_RNA) where: Base-Base interactions energy: -238.895 where: short stacking energy: -99.266 Base-Backbone interact. energy: -0.052 local terms energy: -107.732875 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -30.720 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -335.778025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.778025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.137800 (E_RNA) where: Base-Base interactions energy: -235.340 where: short stacking energy: -105.949 Base-Backbone interact. energy: -0.485 local terms energy: -100.312699 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -28.228 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: 474 Temperature: 1.300000 Total energy: -326.680178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.680178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.237164 (E_RNA) where: Base-Base interactions energy: -218.838 where: short stacking energy: -93.575 Base-Backbone interact. energy: -0.132 local terms energy: -108.267065 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -29.300 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -309.050760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.050760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.419302 (E_RNA) where: Base-Base interactions energy: -211.494 where: short stacking energy: -95.966 Base-Backbone interact. energy: -0.081 local terms energy: -97.844749 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -12.708 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -29.684 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: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -394.897906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.897906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.986092 (E_RNA) where: Base-Base interactions energy: -264.534 where: short stacking energy: -122.091 Base-Backbone interact. energy: -0.002 local terms energy: -130.449653 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -38.365 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: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -365.503584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.503584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.925014 (E_RNA) where: Base-Base interactions energy: -251.850 where: short stacking energy: -105.560 Base-Backbone interact. energy: -1.157 local terms energy: -112.917740 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -29.950 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -392.453179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.453179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.747543 (E_RNA) where: Base-Base interactions energy: -275.993 where: short stacking energy: -125.413 Base-Backbone interact. energy: -0.469 local terms energy: -116.285269 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -365.255890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.255890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.415024 (E_RNA) where: Base-Base interactions energy: -254.136 where: short stacking energy: -116.060 Base-Backbone interact. energy: 0.408 local terms energy: -111.687230 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -34.865 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: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -355.279968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.279968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.741069 (E_RNA) where: Base-Base interactions energy: -253.179 where: short stacking energy: -112.817 Base-Backbone interact. energy: -0.122 local terms energy: -102.439543 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -32.060 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -366.540397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.540397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.895729 (E_RNA) where: Base-Base interactions energy: -243.561 where: short stacking energy: -107.168 Base-Backbone interact. energy: -1.954 local terms energy: -121.379960 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -32.922 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -343.169268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.169268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.383575 (E_RNA) where: Base-Base interactions energy: -234.211 where: short stacking energy: -104.578 Base-Backbone interact. energy: -0.302 local terms energy: -108.871054 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -33.030 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -340.934193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.934193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.026157 (E_RNA) where: Base-Base interactions energy: -243.118 where: short stacking energy: -98.529 Base-Backbone interact. energy: -0.734 local terms energy: -97.174780 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -9.447 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -321.150647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.150647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.812481 (E_RNA) where: Base-Base interactions energy: -217.867 where: short stacking energy: -89.055 Base-Backbone interact. energy: -0.088 local terms energy: -103.857432 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -28.962 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -330.355752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.355752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.021210 (E_RNA) where: Base-Base interactions energy: -219.424 where: short stacking energy: -93.121 Base-Backbone interact. energy: -0.002 local terms energy: -111.594749 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -28.619 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -386.210957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.210957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.261890 (E_RNA) where: Base-Base interactions energy: -263.561 where: short stacking energy: -123.044 Base-Backbone interact. energy: -0.085 local terms energy: -122.615916 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -35.631 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -394.801306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.801306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.924820 (E_RNA) where: Base-Base interactions energy: -267.905 where: short stacking energy: -118.249 Base-Backbone interact. energy: -0.000 local terms energy: -127.019227 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -35.261 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -378.447795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.447795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.467009 (E_RNA) where: Base-Base interactions energy: -251.939 where: short stacking energy: -115.858 Base-Backbone interact. energy: -0.063 local terms energy: -126.465580 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -36.013 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: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -368.546151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.546151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.715766 (E_RNA) where: Base-Base interactions energy: -246.294 where: short stacking energy: -113.248 Base-Backbone interact. energy: -0.385 local terms energy: -122.036303 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -33.041 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: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -367.810594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.810594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.856173 (E_RNA) where: Base-Base interactions energy: -248.485 where: short stacking energy: -106.542 Base-Backbone interact. energy: -3.218 local terms energy: -116.152713 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -35.240 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: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -358.587230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.587230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.917832 (E_RNA) where: Base-Base interactions energy: -240.005 where: short stacking energy: -111.843 Base-Backbone interact. energy: -0.005 local terms energy: -118.907564 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -35.596 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: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -344.214996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.214996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.332076 (E_RNA) where: Base-Base interactions energy: -237.382 where: short stacking energy: -101.855 Base-Backbone interact. energy: -0.026 local terms energy: -106.924373 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -32.054 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: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -333.132158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.132158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.350880 (E_RNA) where: Base-Base interactions energy: -238.059 where: short stacking energy: -102.456 Base-Backbone interact. energy: -0.295 local terms energy: -94.997229 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -7.111 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -31.047 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: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -335.391366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.391366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.580924 (E_RNA) where: Base-Base interactions energy: -235.975 where: short stacking energy: -107.296 Base-Backbone interact. energy: -0.345 local terms energy: -99.261141 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -33.927 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: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -314.420398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.420398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.649918 (E_RNA) where: Base-Base interactions energy: -225.485 where: short stacking energy: -96.956 Base-Backbone interact. energy: -0.789 local terms energy: -88.376099 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -25.420 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -394.831672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.831672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.128237 (E_RNA) where: Base-Base interactions energy: -269.055 where: short stacking energy: -116.761 Base-Backbone interact. energy: -0.003 local terms energy: -126.069639 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -384.345749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.345749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.731483 (E_RNA) where: Base-Base interactions energy: -257.798 where: short stacking energy: -118.462 Base-Backbone interact. energy: -0.009 local terms energy: -126.924079 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -387.780330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.780330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.202020 (E_RNA) where: Base-Base interactions energy: -262.008 where: short stacking energy: -122.877 Base-Backbone interact. energy: -0.416 local terms energy: -125.778807 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -370.470014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.470014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.066069 (E_RNA) where: Base-Base interactions energy: -244.886 where: short stacking energy: -115.709 Base-Backbone interact. energy: -0.015 local terms energy: -126.164616 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -36.135 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: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -356.147259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.147259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.375716 (E_RNA) where: Base-Base interactions energy: -253.142 where: short stacking energy: -113.187 Base-Backbone interact. energy: -0.090 local terms energy: -103.143885 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -11.846 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -351.646263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.646263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.943988 (E_RNA) where: Base-Base interactions energy: -247.985 where: short stacking energy: -109.464 Base-Backbone interact. energy: -0.019 local terms energy: -103.940930 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -28.989 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -359.914933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.914933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.250106 (E_RNA) where: Base-Base interactions energy: -248.738 where: short stacking energy: -110.577 Base-Backbone interact. energy: -0.008 local terms energy: -111.503620 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -32.489 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -337.287985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.287985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.810096 (E_RNA) where: Base-Base interactions energy: -237.243 where: short stacking energy: -100.372 Base-Backbone interact. energy: 3.825 local terms energy: -104.391900 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -32.128 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: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -324.154282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.154282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.485143 (E_RNA) where: Base-Base interactions energy: -228.132 where: short stacking energy: -108.171 Base-Backbone interact. energy: -0.022 local terms energy: -96.331598 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -27.917 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -314.687095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.687095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.881157 (E_RNA) where: Base-Base interactions energy: -220.348 where: short stacking energy: -94.298 Base-Backbone interact. energy: -0.681 local terms energy: -93.851797 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -27.246 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) out arg RESULTS//1/aptamer-0074bad6_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -398.426158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.426158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.514585 (E_RNA) where: Base-Base interactions energy: -263.144 where: short stacking energy: -115.367 Base-Backbone interact. energy: 0.341 local terms energy: -135.711777 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -37.857 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: 478 Temperature: 0.950000 Total energy: -382.878721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.878721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.067999 (E_RNA) where: Base-Base interactions energy: -262.620 where: short stacking energy: -117.546 Base-Backbone interact. energy: -0.023 local terms energy: -120.424657 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -368.641071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.641071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.711589 (E_RNA) where: Base-Base interactions energy: -247.210 where: short stacking energy: -105.516 Base-Backbone interact. energy: -0.148 local terms energy: -121.353864 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -33.226 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -368.160418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.160418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.416458 (E_RNA) where: Base-Base interactions energy: -254.490 where: short stacking energy: -114.225 Base-Backbone interact. energy: -0.042 local terms energy: -113.884539 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -358.713452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.713452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.967757 (E_RNA) where: Base-Base interactions energy: -242.712 where: short stacking energy: -109.680 Base-Backbone interact. energy: -0.001 local terms energy: -116.255458 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -349.717106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.717106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.951526 (E_RNA) where: Base-Base interactions energy: -249.955 where: short stacking energy: -108.478 Base-Backbone interact. energy: -0.744 local terms energy: -99.252480 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -12.816 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -30.387 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -339.986538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.986538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.564597 (E_RNA) where: Base-Base interactions energy: -238.425 where: short stacking energy: -92.468 Base-Backbone interact. energy: -0.081 local terms energy: -102.058452 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -26.667 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -348.695681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.695681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.926864 (E_RNA) where: Base-Base interactions energy: -235.674 where: short stacking energy: -105.278 Base-Backbone interact. energy: -0.061 local terms energy: -113.190935 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -31.447 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -325.748518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.748518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.063104 (E_RNA) where: Base-Base interactions energy: -219.837 where: short stacking energy: -97.816 Base-Backbone interact. energy: -0.093 local terms energy: -106.133654 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -29.756 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: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -312.479739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.479739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.681974 (E_RNA) where: Base-Base interactions energy: -215.298 where: short stacking energy: -83.686 Base-Backbone interact. energy: -0.119 local terms energy: -97.265227 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -25.322 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) DONE DONE DONE DONE