SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Luisa-9ac0be57/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Luisa-9ac0be57/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((((.....)))).))))).))._ nucl1: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 2, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Luisa-9ac0be57/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Luisa-9ac0be57/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((((.....)))).))))).))._ nucl1: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 2, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Luisa-9ac0be57/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Luisa-9ac0be57/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((((.....)))).))))).))._ nucl1: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 2, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Luisa-9ac0be57/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Luisa-9ac0be57/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((((.....)))).))))).))._ nucl1: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 2, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Luisa-9ac0be57/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Luisa-9ac0be57/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((((.....)))).))))).))._ nucl1: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 2, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Luisa-9ac0be57/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Luisa-9ac0be57/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((((.....)))).))))).))._ nucl1: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 2, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Luisa-9ac0be57/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Luisa-9ac0be57/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((((.....)))).))))).))._ nucl1: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 2, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Luisa-9ac0be57/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Luisa-9ac0be57/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((((.....)))).))))).))._ nucl1: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 2, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Luisa-9ac0be57/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Luisa-9ac0be57/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((((.....)))).))))).))._ nucl1: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 2, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Luisa-9ac0be57/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Luisa-9ac0be57/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((((.....)))).))))).))._ nucl1: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 2, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -253.337517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.337517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.098566 (E_RNA) where: Base-Base interactions energy: -165.370 where: short stacking energy: -67.786 Base-Backbone interact. energy: -0.045 local terms energy: -94.683791 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 6.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -300.009430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.009430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.571029 (E_RNA) where: Base-Base interactions energy: -203.200 where: short stacking energy: -78.112 Base-Backbone interact. energy: -0.063 local terms energy: -99.307943 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -21.742 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -273.617739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.617739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.401845 (E_RNA) where: Base-Base interactions energy: -196.806 where: short stacking energy: -86.393 Base-Backbone interact. energy: -0.906 local terms energy: -89.689925 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -10.688 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -18.369 Dist. restrs. and SS energy: 13.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -233.995721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.995721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.043098 (E_RNA) where: Base-Base interactions energy: -144.996 where: short stacking energy: -65.864 Base-Backbone interact. energy: -0.177 local terms energy: -93.869468 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -16.308 Dist. restrs. and SS energy: 5.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -257.631203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.631203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.854084 (E_RNA) where: Base-Base interactions energy: -168.567 where: short stacking energy: -64.733 Base-Backbone interact. energy: -0.193 local terms energy: -92.093266 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -16.294 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -294.056637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.056637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.539661 (E_RNA) where: Base-Base interactions energy: -201.223 where: short stacking energy: -78.624 Base-Backbone interact. energy: 0.518 local terms energy: -94.834497 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -6.472 tors. eta vs tors. theta energy: -22.867 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -237.795017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.795017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.003710 (E_RNA) where: Base-Base interactions energy: -148.909 where: short stacking energy: -63.396 Base-Backbone interact. energy: 1.563 local terms energy: -98.657895 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -15.998 Dist. restrs. and SS energy: 8.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -210.457254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.457254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.308978 (E_RNA) where: Base-Base interactions energy: -138.788 where: short stacking energy: -56.090 Base-Backbone interact. energy: -0.077 local terms energy: -78.444333 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -4.430 tors. eta vs tors. theta energy: -10.915 Dist. restrs. and SS energy: 6.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -229.684334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.684334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.214096 (E_RNA) where: Base-Base interactions energy: -154.159 where: short stacking energy: -68.187 Base-Backbone interact. energy: -0.176 local terms energy: -87.878967 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -12.378 Dist. restrs. and SS energy: 12.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -198.958168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.958168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.481045 (E_RNA) where: Base-Base interactions energy: -136.911 where: short stacking energy: -62.360 Base-Backbone interact. energy: -0.270 local terms energy: -66.300225 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -9.702 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -11.220 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -252.734399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.734399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.734629 (E_RNA) where: Base-Base interactions energy: -154.773 where: short stacking energy: -71.591 Base-Backbone interact. energy: -0.172 local terms energy: -102.789137 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -18.504 Dist. restrs. and SS energy: 5.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -294.609787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.609787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.493457 (E_RNA) where: Base-Base interactions energy: -198.675 where: short stacking energy: -91.614 Base-Backbone interact. energy: -0.058 local terms energy: -109.760494 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -23.716 Dist. restrs. and SS energy: 13.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -304.922931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.922931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.714423 (E_RNA) where: Base-Base interactions energy: -211.333 where: short stacking energy: -68.918 Base-Backbone interact. energy: 0.115 local terms energy: -95.495695 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -14.338 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -272.186576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.186576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.109229 (E_RNA) where: Base-Base interactions energy: -187.308 where: short stacking energy: -70.325 Base-Backbone interact. energy: -1.017 local terms energy: -87.784796 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -11.124 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -257.478700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.478700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.566781 (E_RNA) where: Base-Base interactions energy: -169.279 where: short stacking energy: -67.372 Base-Backbone interact. energy: -0.195 local terms energy: -95.093104 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -17.847 Dist. restrs. and SS energy: 7.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -348.713196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.713196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.877708 (E_RNA) where: Base-Base interactions energy: -235.900 where: short stacking energy: -101.453 Base-Backbone interact. energy: -0.116 local terms energy: -112.861714 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -312.755670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.755670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.339301 (E_RNA) where: Base-Base interactions energy: -212.562 where: short stacking energy: -89.881 Base-Backbone interact. energy: -0.566 local terms energy: -104.210756 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -24.732 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -305.714262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.714262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.681251 (E_RNA) where: Base-Base interactions energy: -209.058 where: short stacking energy: -86.217 Base-Backbone interact. energy: -0.048 local terms energy: -108.576142 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -20.765 Dist. restrs. and SS energy: 11.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -266.258698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.258698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.473311 (E_RNA) where: Base-Base interactions energy: -169.824 where: short stacking energy: -78.291 Base-Backbone interact. energy: 1.142 local terms energy: -102.790715 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -284.475951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.475951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.078610 (E_RNA) where: Base-Base interactions energy: -195.704 where: short stacking energy: -78.609 Base-Backbone interact. energy: -0.298 local terms energy: -92.077191 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -15.051 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -310.483222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.483222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.638520 (E_RNA) where: Base-Base interactions energy: -222.170 where: short stacking energy: -81.260 Base-Backbone interact. energy: -0.322 local terms energy: -91.146878 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -11.621 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -19.531 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -360.547635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.547635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.553217 (E_RNA) where: Base-Base interactions energy: -256.457 where: short stacking energy: -109.664 Base-Backbone interact. energy: -0.015 local terms energy: -104.080494 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -255.590626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.590626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.693741 (E_RNA) where: Base-Base interactions energy: -177.106 where: short stacking energy: -73.056 Base-Backbone interact. energy: -0.020 local terms energy: -81.567957 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -23.835 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -317.171160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.171160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.986839 (E_RNA) where: Base-Base interactions energy: -218.346 where: short stacking energy: -96.606 Base-Backbone interact. energy: -0.876 local terms energy: -108.764823 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -23.528 Dist. restrs. and SS energy: 10.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -299.602837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.602837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.126653 (E_RNA) where: Base-Base interactions energy: -197.559 where: short stacking energy: -70.473 Base-Backbone interact. energy: -0.466 local terms energy: -107.101610 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -16.221 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -260.989085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.989085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.422208 (E_RNA) where: Base-Base interactions energy: -165.064 where: short stacking energy: -78.765 Base-Backbone interact. energy: 0.525 local terms energy: -103.882638 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -20.889 Dist. restrs. and SS energy: 7.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -368.145218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.145218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.319816 (E_RNA) where: Base-Base interactions energy: -246.309 where: short stacking energy: -107.256 Base-Backbone interact. energy: -0.364 local terms energy: -121.646788 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -326.435660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.435660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.111988 (E_RNA) where: Base-Base interactions energy: -229.995 where: short stacking energy: -91.694 Base-Backbone interact. energy: -0.026 local terms energy: -100.091330 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -24.187 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -308.682003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.682003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.169865 (E_RNA) where: Base-Base interactions energy: -213.731 where: short stacking energy: -85.984 Base-Backbone interact. energy: -0.097 local terms energy: -109.342078 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -28.980 Dist. restrs. and SS energy: 14.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -251.004181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.004181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.000033 (E_RNA) where: Base-Base interactions energy: -169.868 where: short stacking energy: -69.166 Base-Backbone interact. energy: -0.036 local terms energy: -85.095664 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -16.098 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -340.565103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.565103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.828263 (E_RNA) where: Base-Base interactions energy: -227.637 where: short stacking energy: -99.103 Base-Backbone interact. energy: -0.580 local terms energy: -112.611509 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -29.306 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -348.261094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.261094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.894629 (E_RNA) where: Base-Base interactions energy: -239.347 where: short stacking energy: -111.079 Base-Backbone interact. energy: -1.288 local terms energy: -108.260232 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -35.634 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -257.464658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.464658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.770028 (E_RNA) where: Base-Base interactions energy: -176.565 where: short stacking energy: -73.477 Base-Backbone interact. energy: -0.342 local terms energy: -83.862429 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -21.516 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -328.378082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.378082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.234984 (E_RNA) where: Base-Base interactions energy: -226.599 where: short stacking energy: -102.907 Base-Backbone interact. energy: -0.074 local terms energy: -114.562141 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -25.197 Dist. restrs. and SS energy: 12.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -291.744971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.744971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.326438 (E_RNA) where: Base-Base interactions energy: -194.853 where: short stacking energy: -76.993 Base-Backbone interact. energy: -0.041 local terms energy: -103.432015 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -19.758 Dist. restrs. and SS energy: 6.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -380.515614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.515614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.589563 (E_RNA) where: Base-Base interactions energy: -260.921 where: short stacking energy: -116.139 Base-Backbone interact. energy: 1.427 local terms energy: -121.095850 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -257.814623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.814623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.752451 (E_RNA) where: Base-Base interactions energy: -166.081 where: short stacking energy: -75.569 Base-Backbone interact. energy: -0.008 local terms energy: -94.663689 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -18.632 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -363.080307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.080307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.410590 (E_RNA) where: Base-Base interactions energy: -249.809 where: short stacking energy: -111.639 Base-Backbone interact. energy: -0.016 local terms energy: -113.585228 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -29.799 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -313.645883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.645883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.269136 (E_RNA) where: Base-Base interactions energy: -218.986 where: short stacking energy: -94.158 Base-Backbone interact. energy: -0.008 local terms energy: -111.275542 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -32.454 Dist. restrs. and SS energy: 16.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -344.742777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.742777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.986542 (E_RNA) where: Base-Base interactions energy: -239.306 where: short stacking energy: -108.056 Base-Backbone interact. energy: -0.326 local terms energy: -105.354589 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -299.247695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.247695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.696257 (E_RNA) where: Base-Base interactions energy: -207.576 where: short stacking energy: -85.142 Base-Backbone interact. energy: -0.234 local terms energy: -91.885596 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -22.978 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -294.855852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.855852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.891377 (E_RNA) where: Base-Base interactions energy: -193.001 where: short stacking energy: -90.969 Base-Backbone interact. energy: -0.089 local terms energy: -103.801706 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -23.522 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -302.629979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.629979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.263288 (E_RNA) where: Base-Base interactions energy: -206.512 where: short stacking energy: -90.887 Base-Backbone interact. energy: 0.787 local terms energy: -98.537575 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -25.990 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -334.947851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.947851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.746878 (E_RNA) where: Base-Base interactions energy: -234.150 where: short stacking energy: -100.680 Base-Backbone interact. energy: -0.265 local terms energy: -113.332503 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -29.285 Dist. restrs. and SS energy: 12.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -387.075239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.075239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.190150 (E_RNA) where: Base-Base interactions energy: -267.277 where: short stacking energy: -114.164 Base-Backbone interact. energy: 0.116 local terms energy: -120.029321 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -290.662765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.662765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.946859 (E_RNA) where: Base-Base interactions energy: -194.961 where: short stacking energy: -76.483 Base-Backbone interact. energy: -0.041 local terms energy: -101.945188 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -18.965 Dist. restrs. and SS energy: 6.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -375.664159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.664159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.743290 (E_RNA) where: Base-Base interactions energy: -257.737 where: short stacking energy: -108.456 Base-Backbone interact. energy: -0.973 local terms energy: -117.033125 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -33.832 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -262.270404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.270404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.924518 (E_RNA) where: Base-Base interactions energy: -160.932 where: short stacking energy: -76.739 Base-Backbone interact. energy: -0.035 local terms energy: -103.957501 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -19.310 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -351.928787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.928787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.396327 (E_RNA) where: Base-Base interactions energy: -241.946 where: short stacking energy: -111.676 Base-Backbone interact. energy: -0.630 local terms energy: -109.820217 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -318.456678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.456678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.650709 (E_RNA) where: Base-Base interactions energy: -225.097 where: short stacking energy: -95.179 Base-Backbone interact. energy: -0.472 local terms energy: -108.081322 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -31.688 Dist. restrs. and SS energy: 15.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -322.769309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.769309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.901939 (E_RNA) where: Base-Base interactions energy: -229.711 where: short stacking energy: -99.742 Base-Backbone interact. energy: -0.218 local terms energy: -92.972736 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -334.508983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.508983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.609347 (E_RNA) where: Base-Base interactions energy: -229.236 where: short stacking energy: -102.218 Base-Backbone interact. energy: -0.057 local terms energy: -105.316558 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -31.098 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -293.890262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.890262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.161054 (E_RNA) where: Base-Base interactions energy: -199.666 where: short stacking energy: -93.193 Base-Backbone interact. energy: -0.492 local terms energy: -96.003129 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -29.649 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -381.134078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.134078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.377412 (E_RNA) where: Base-Base interactions energy: -266.634 where: short stacking energy: -112.274 Base-Backbone interact. energy: -0.438 local terms energy: -114.304869 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -33.128 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -326.935874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.935874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.363563 (E_RNA) where: Base-Base interactions energy: -227.994 where: short stacking energy: -87.868 Base-Backbone interact. energy: -0.593 local terms energy: -111.776822 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -32.173 Dist. restrs. and SS energy: 13.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -382.140877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.140877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.884482 (E_RNA) where: Base-Base interactions energy: -262.227 where: short stacking energy: -117.095 Base-Backbone interact. energy: -2.165 local terms energy: -118.492556 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -315.785350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.785350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.191089 (E_RNA) where: Base-Base interactions energy: -219.865 where: short stacking energy: -81.548 Base-Backbone interact. energy: -0.012 local terms energy: -97.314487 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -17.096 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -367.225104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.225104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.367376 (E_RNA) where: Base-Base interactions energy: -249.692 where: short stacking energy: -112.089 Base-Backbone interact. energy: -0.165 local terms energy: -117.510436 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -33.539 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -265.248889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.248889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.385429 (E_RNA) where: Base-Base interactions energy: -162.107 where: short stacking energy: -76.563 Base-Backbone interact. energy: -0.461 local terms energy: -106.817294 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -20.327 Dist. restrs. and SS energy: 4.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -343.156673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.156673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.438824 (E_RNA) where: Base-Base interactions energy: -241.656 where: short stacking energy: -114.657 Base-Backbone interact. energy: -0.973 local terms energy: -100.810392 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -305.118325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.118325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.898087 (E_RNA) where: Base-Base interactions energy: -219.142 where: short stacking energy: -93.898 Base-Backbone interact. energy: -0.277 local terms energy: -101.479098 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -33.969 Dist. restrs. and SS energy: 15.780 (S_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: 8 Temperature: 1.300000 Total energy: -340.166513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.166513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.424095 (E_RNA) where: Base-Base interactions energy: -235.092 where: short stacking energy: -108.742 Base-Backbone interact. energy: 0.039 local terms energy: -105.371495 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -35.273 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -313.954015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.954015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.311559 (E_RNA) where: Base-Base interactions energy: -226.167 where: short stacking energy: -92.850 Base-Backbone interact. energy: -0.903 local terms energy: -87.241509 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -21.419 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -381.116907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.116907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.199042 (E_RNA) where: Base-Base interactions energy: -256.247 where: short stacking energy: -110.164 Base-Backbone interact. energy: -1.101 local terms energy: -123.850405 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -394.974835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.974835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.974835 (E_RNA) where: Base-Base interactions energy: -264.526 where: short stacking energy: -116.709 Base-Backbone interact. energy: -0.135 local terms energy: -130.314365 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -342.667186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.667186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.759334 (E_RNA) where: Base-Base interactions energy: -238.888 where: short stacking energy: -99.993 Base-Backbone interact. energy: -0.217 local terms energy: -118.655000 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -27.709 Dist. restrs. and SS energy: 15.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -380.651200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.651200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.702308 (E_RNA) where: Base-Base interactions energy: -260.875 where: short stacking energy: -113.551 Base-Backbone interact. energy: -0.004 local terms energy: -119.823268 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -31.319 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -282.065568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.065568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.565512 (E_RNA) where: Base-Base interactions energy: -196.648 where: short stacking energy: -75.831 Base-Backbone interact. energy: -0.404 local terms energy: -88.513359 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -17.889 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -357.257071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.257071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.395519 (E_RNA) where: Base-Base interactions energy: -246.698 where: short stacking energy: -107.730 Base-Backbone interact. energy: -0.431 local terms energy: -110.266491 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -31.230 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: 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: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -297.380300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.380300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.546943 (E_RNA) where: Base-Base interactions energy: -208.685 where: short stacking energy: -82.215 Base-Backbone interact. energy: -0.577 local terms energy: -103.284967 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -27.384 Dist. restrs. and SS energy: 15.167 (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: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -306.448687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.448687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.840441 (E_RNA) where: Base-Base interactions energy: -219.461 where: short stacking energy: -89.413 Base-Backbone interact. energy: 1.651 local terms energy: -89.030526 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -25.549 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -283.359087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.359087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.948683 (E_RNA) where: Base-Base interactions energy: -194.901 where: short stacking energy: -86.826 Base-Backbone interact. energy: -0.870 local terms energy: -91.177680 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -21.623 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -392.716080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.716080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.742678 (E_RNA) where: Base-Base interactions energy: -271.668 where: short stacking energy: -117.566 Base-Backbone interact. energy: -0.729 local terms energy: -120.345428 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -32.845 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -392.648730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.648730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.782542 (E_RNA) where: Base-Base interactions energy: -262.429 where: short stacking energy: -118.683 Base-Backbone interact. energy: -0.006 local terms energy: -130.347640 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -368.893040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.893040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.038282 (E_RNA) where: Base-Base interactions energy: -248.832 where: short stacking energy: -109.376 Base-Backbone interact. energy: -0.000 local terms energy: -120.205925 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -326.804243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.804243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.184747 (E_RNA) where: Base-Base interactions energy: -222.522 where: short stacking energy: -96.389 Base-Backbone interact. energy: -0.587 local terms energy: -118.075976 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -29.424 Dist. restrs. and SS energy: 14.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -366.070177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.070177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.383445 (E_RNA) where: Base-Base interactions energy: -244.326 where: short stacking energy: -105.513 Base-Backbone interact. energy: -0.068 local terms energy: -121.988916 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -35.352 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: 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: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -312.999287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.999287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.367377 (E_RNA) where: Base-Base interactions energy: -221.954 where: short stacking energy: -96.268 Base-Backbone interact. energy: -0.173 local terms energy: -105.240583 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -30.614 Dist. restrs. and SS energy: 14.368 (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: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -276.320771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.320771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.037800 (E_RNA) where: Base-Base interactions energy: -191.674 where: short stacking energy: -85.351 Base-Backbone interact. energy: -0.253 local terms energy: -86.110648 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -5.973 tors. eta vs tors. theta energy: -24.706 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -324.884412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.884412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.277979 (E_RNA) where: Base-Base interactions energy: -221.031 where: short stacking energy: -98.522 Base-Backbone interact. energy: 0.430 local terms energy: -104.676637 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -27.017 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -300.012036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.012036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.678478 (E_RNA) where: Base-Base interactions energy: -191.855 where: short stacking energy: -89.519 Base-Backbone interact. energy: -0.908 local terms energy: -108.916239 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -26.104 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -391.532126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.532126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.701093 (E_RNA) where: Base-Base interactions energy: -268.004 where: short stacking energy: -113.787 Base-Backbone interact. energy: -0.791 local terms energy: -122.906016 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -35.401 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -385.679194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.679194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.744101 (E_RNA) where: Base-Base interactions energy: -268.492 where: short stacking energy: -123.027 Base-Backbone interact. energy: -0.277 local terms energy: -116.975473 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -380.696654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.696654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.746100 (E_RNA) where: Base-Base interactions energy: -251.442 where: short stacking energy: -109.405 Base-Backbone interact. energy: -0.290 local terms energy: -129.013780 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -377.097358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.097358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.243595 (E_RNA) where: Base-Base interactions energy: -259.151 where: short stacking energy: -120.138 Base-Backbone interact. energy: -0.987 local terms energy: -117.105167 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -34.084 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: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -320.299561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.299561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.698352 (E_RNA) where: Base-Base interactions energy: -224.010 where: short stacking energy: -91.576 Base-Backbone interact. energy: 1.760 local terms energy: -114.448364 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -25.434 Dist. restrs. and SS energy: 16.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -307.973678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.973678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.186006 (E_RNA) where: Base-Base interactions energy: -224.173 where: short stacking energy: -89.659 Base-Backbone interact. energy: -0.006 local terms energy: -99.006899 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -31.037 Dist. restrs. and SS energy: 15.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -280.188578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.188578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.856456 (E_RNA) where: Base-Base interactions energy: -193.443 where: short stacking energy: -76.972 Base-Backbone interact. energy: -0.231 local terms energy: -90.182545 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -19.032 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -334.259175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.259175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.510092 (E_RNA) where: Base-Base interactions energy: -229.572 where: short stacking energy: -91.196 Base-Backbone interact. energy: -0.029 local terms energy: -104.909878 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -31.698 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -298.793473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.793473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.196669 (E_RNA) where: Base-Base interactions energy: -198.108 where: short stacking energy: -75.408 Base-Backbone interact. energy: -0.172 local terms energy: -102.916723 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -26.809 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -330.439989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.439989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.747356 (E_RNA) where: Base-Base interactions energy: -230.342 where: short stacking energy: -102.385 Base-Backbone interact. energy: -0.268 local terms energy: -100.137487 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -29.674 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -388.166197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.166197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.298189 (E_RNA) where: Base-Base interactions energy: -263.124 where: short stacking energy: -122.080 Base-Backbone interact. energy: -0.058 local terms energy: -125.116285 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -398.897081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.897081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.016790 (E_RNA) where: Base-Base interactions energy: -268.301 where: short stacking energy: -120.810 Base-Backbone interact. energy: -1.610 local terms energy: -129.105926 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -375.980772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.980772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.310707 (E_RNA) where: Base-Base interactions energy: -258.240 where: short stacking energy: -114.203 Base-Backbone interact. energy: -0.813 local terms energy: -117.257473 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -375.008517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.008517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.540151 (E_RNA) where: Base-Base interactions energy: -251.315 where: short stacking energy: -114.345 Base-Backbone interact. energy: 0.512 local terms energy: -124.736739 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -320.774508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.774508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.290385 (E_RNA) where: Base-Base interactions energy: -225.232 where: short stacking energy: -88.194 Base-Backbone interact. energy: -0.184 local terms energy: -110.873979 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -25.467 Dist. restrs. and SS energy: 15.516 (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: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -328.164473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.164473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.966798 (E_RNA) where: Base-Base interactions energy: -232.199 where: short stacking energy: -84.870 Base-Backbone interact. energy: -0.088 local terms energy: -111.680057 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -28.318 Dist. restrs. and SS energy: 15.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -342.404204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.404204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.565911 (E_RNA) where: Base-Base interactions energy: -227.969 where: short stacking energy: -100.215 Base-Backbone interact. energy: -0.636 local terms energy: -113.960581 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -32.378 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -268.422600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.422600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.304735 (E_RNA) where: Base-Base interactions energy: -177.481 where: short stacking energy: -76.334 Base-Backbone interact. energy: -0.229 local terms energy: -91.594845 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -13.018 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -22.618 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -344.194209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.194209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.686835 (E_RNA) where: Base-Base interactions energy: -232.346 where: short stacking energy: -108.318 Base-Backbone interact. energy: -0.006 local terms energy: -112.334717 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -35.586 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: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -327.841287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.841287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.912358 (E_RNA) where: Base-Base interactions energy: -226.743 where: short stacking energy: -95.477 Base-Backbone interact. energy: -0.114 local terms energy: -101.054958 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -24.947 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -386.039051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.039051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.324134 (E_RNA) where: Base-Base interactions energy: -263.957 where: short stacking energy: -113.138 Base-Backbone interact. energy: -0.567 local terms energy: -121.800054 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -386.776949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.776949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.944920 (E_RNA) where: Base-Base interactions energy: -265.949 where: short stacking energy: -116.396 Base-Backbone interact. energy: -0.094 local terms energy: -120.901440 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -35.856 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: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -382.442326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.442326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.534794 (E_RNA) where: Base-Base interactions energy: -258.386 where: short stacking energy: -114.077 Base-Backbone interact. energy: -0.000 local terms energy: -124.149061 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -35.448 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -377.866159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.866159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.912841 (E_RNA) where: Base-Base interactions energy: -260.945 where: short stacking energy: -119.364 Base-Backbone interact. energy: -0.019 local terms energy: -116.949189 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -310.047439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.047439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.571570 (E_RNA) where: Base-Base interactions energy: -236.361 where: short stacking energy: -100.971 Base-Backbone interact. energy: -0.892 local terms energy: -87.319220 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -27.297 Dist. restrs. and SS energy: 14.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -348.377297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.377297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.699222 (E_RNA) where: Base-Base interactions energy: -234.321 where: short stacking energy: -107.237 Base-Backbone interact. energy: -0.271 local terms energy: -114.107210 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -12.357 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -30.147 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -295.955819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.955819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.429807 (E_RNA) where: Base-Base interactions energy: -200.307 where: short stacking energy: -88.853 Base-Backbone interact. energy: -0.336 local terms energy: -111.785838 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 16.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -352.172829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.172829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.412516 (E_RNA) where: Base-Base interactions energy: -241.899 where: short stacking energy: -105.188 Base-Backbone interact. energy: -0.815 local terms energy: -109.698603 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -31.016 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 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: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -392.669532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.669532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.911937 (E_RNA) where: Base-Base interactions energy: -261.270 where: short stacking energy: -120.063 Base-Backbone interact. energy: -0.281 local terms energy: -131.360988 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -39.715 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: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -387.325413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.325413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.531438 (E_RNA) where: Base-Base interactions energy: -265.327 where: short stacking energy: -119.380 Base-Backbone interact. energy: -0.005 local terms energy: -122.199977 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -379.963753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.963753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.679669 (E_RNA) where: Base-Base interactions energy: -253.960 where: short stacking energy: -116.064 Base-Backbone interact. energy: -0.002 local terms energy: -126.717751 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -381.806649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.806649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.896143 (E_RNA) where: Base-Base interactions energy: -256.777 where: short stacking energy: -113.625 Base-Backbone interact. energy: -0.006 local terms energy: -125.113644 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -355.821414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.821414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.934976 (E_RNA) where: Base-Base interactions energy: -247.606 where: short stacking energy: -107.431 Base-Backbone interact. energy: 0.389 local terms energy: -108.717379 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -319.339931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.339931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.930614 (E_RNA) where: Base-Base interactions energy: -224.467 where: short stacking energy: -84.422 Base-Backbone interact. energy: -0.054 local terms energy: -109.408988 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -30.352 Dist. restrs. and SS energy: 14.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -355.316766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.316766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.543539 (E_RNA) where: Base-Base interactions energy: -253.827 where: short stacking energy: -113.139 Base-Backbone interact. energy: -0.594 local terms energy: -101.123191 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -12.198 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -35.835 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: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -291.701856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.701856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.238004 (E_RNA) where: Base-Base interactions energy: -212.668 where: short stacking energy: -84.442 Base-Backbone interact. energy: -0.566 local terms energy: -92.003280 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -25.231 Dist. restrs. and SS energy: 13.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -390.625006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.625006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.625006 (E_RNA) where: Base-Base interactions energy: -270.663 where: short stacking energy: -119.496 Base-Backbone interact. energy: -0.018 local terms energy: -119.944059 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -390.356029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.356029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.376359 (E_RNA) where: Base-Base interactions energy: -263.375 where: short stacking energy: -117.520 Base-Backbone interact. energy: -0.003 local terms energy: -126.998403 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -35.003 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -382.977403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.977403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.223419 (E_RNA) where: Base-Base interactions energy: -266.117 where: short stacking energy: -115.314 Base-Backbone interact. energy: -0.099 local terms energy: -117.007451 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -34.983 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -367.230469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.230469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.425812 (E_RNA) where: Base-Base interactions energy: -249.831 where: short stacking energy: -107.812 Base-Backbone interact. energy: -0.005 local terms energy: -117.589338 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -32.551 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: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -365.090357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.090357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.624151 (E_RNA) where: Base-Base interactions energy: -241.189 where: short stacking energy: -105.060 Base-Backbone interact. energy: -0.610 local terms energy: -123.825124 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -35.746 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: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -371.741568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.741568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.872930 (E_RNA) where: Base-Base interactions energy: -246.933 where: short stacking energy: -115.693 Base-Backbone interact. energy: -0.001 local terms energy: -124.939448 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -36.487 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: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -312.119906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.119906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.113119 (E_RNA) where: Base-Base interactions energy: -233.125 where: short stacking energy: -90.914 Base-Backbone interact. energy: -0.009 local terms energy: -93.979161 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: 14.993 (S_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: -282.714339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.714339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.148306 (E_RNA) where: Base-Base interactions energy: -199.347 where: short stacking energy: -78.035 Base-Backbone interact. energy: 0.196 local terms energy: -96.997295 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 13.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -392.397532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.397532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.402360 (E_RNA) where: Base-Base interactions energy: -271.365 where: short stacking energy: -125.051 Base-Backbone interact. energy: -0.001 local terms energy: -121.036039 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -378.773608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.773608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.947614 (E_RNA) where: Base-Base interactions energy: -251.693 where: short stacking energy: -116.689 Base-Backbone interact. energy: -0.017 local terms energy: -127.237641 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -373.830841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.830841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.182021 (E_RNA) where: Base-Base interactions energy: -253.785 where: short stacking energy: -111.659 Base-Backbone interact. energy: -0.551 local terms energy: -119.845619 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -33.152 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: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -376.576318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.576318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.669579 (E_RNA) where: Base-Base interactions energy: -259.462 where: short stacking energy: -118.026 Base-Backbone interact. energy: -0.002 local terms energy: -117.205540 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -365.917592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.917592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.234199 (E_RNA) where: Base-Base interactions energy: -255.685 where: short stacking energy: -116.555 Base-Backbone interact. energy: 0.343 local terms energy: -110.891543 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -37.289 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: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -367.005983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.005983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.140191 (E_RNA) where: Base-Base interactions energy: -241.125 where: short stacking energy: -116.835 Base-Backbone interact. energy: -0.147 local terms energy: -125.867984 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 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: -296.895715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.895715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.837395 (E_RNA) where: Base-Base interactions energy: -219.005 where: short stacking energy: -86.836 Base-Backbone interact. energy: -0.811 local terms energy: -93.020743 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -27.461 Dist. restrs. and SS energy: 15.942 (S_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: -279.581426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.581426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.451595 (E_RNA) where: Base-Base interactions energy: -200.569 where: short stacking energy: -73.464 Base-Backbone interact. energy: -0.079 local terms energy: -95.803680 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -24.701 Dist. restrs. and SS energy: 16.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -402.442115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.442115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.616639 (E_RNA) where: Base-Base interactions energy: -271.934 where: short stacking energy: -117.664 Base-Backbone interact. energy: -0.506 local terms energy: -130.176726 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -379.380592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.380592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.422768 (E_RNA) where: Base-Base interactions energy: -253.654 where: short stacking energy: -116.206 Base-Backbone interact. energy: -0.002 local terms energy: -125.766805 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -35.915 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: 17 Temperature: 1.000000 Total energy: -376.457734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.457734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.630305 (E_RNA) where: Base-Base interactions energy: -258.013 where: short stacking energy: -116.978 Base-Backbone interact. energy: -0.006 local terms energy: -118.611609 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -363.111382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.111382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.224919 (E_RNA) where: Base-Base interactions energy: -263.428 where: short stacking energy: -110.172 Base-Backbone interact. energy: 0.062 local terms energy: -99.859048 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -13.005 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -31.751 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -362.686461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.686461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.093039 (E_RNA) where: Base-Base interactions energy: -250.429 where: short stacking energy: -118.127 Base-Backbone interact. energy: -0.632 local terms energy: -112.031082 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -33.113 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -356.230352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.230352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.630409 (E_RNA) where: Base-Base interactions energy: -247.034 where: short stacking energy: -109.617 Base-Backbone interact. energy: -0.122 local terms energy: -109.474095 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -31.252 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -344.500942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.500942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.109900 (E_RNA) where: Base-Base interactions energy: -232.849 where: short stacking energy: -98.797 Base-Backbone interact. energy: -0.307 local terms energy: -111.954715 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -29.175 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -305.260158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.260158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.380690 (E_RNA) where: Base-Base interactions energy: -215.798 where: short stacking energy: -87.298 Base-Backbone interact. energy: -0.011 local terms energy: -104.571988 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -28.750 Dist. restrs. and SS energy: 15.121 (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: 17 Temperature: 1.300000 Total energy: -300.097374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.097374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.954713 (E_RNA) where: Base-Base interactions energy: -219.055 where: short stacking energy: -86.803 Base-Backbone interact. energy: -0.099 local terms energy: -95.800035 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -27.706 Dist. restrs. and SS energy: 14.857 (S_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: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -398.378394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.378394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.424718 (E_RNA) where: Base-Base interactions energy: -270.359 where: short stacking energy: -125.197 Base-Backbone interact. energy: -0.093 local terms energy: -127.972440 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -386.410408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.410408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.412502 (E_RNA) where: Base-Base interactions energy: -254.905 where: short stacking energy: -116.343 Base-Backbone interact. energy: -0.406 local terms energy: -131.101570 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -33.860 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -363.476228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.476228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.585287 (E_RNA) where: Base-Base interactions energy: -246.863 where: short stacking energy: -100.491 Base-Backbone interact. energy: 1.770 local terms energy: -118.492440 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -31.946 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -371.082147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.082147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.113550 (E_RNA) where: Base-Base interactions energy: -260.064 where: short stacking energy: -117.850 Base-Backbone interact. energy: -0.239 local terms energy: -110.810319 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -13.064 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -380.425483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.425483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.633933 (E_RNA) where: Base-Base interactions energy: -256.506 where: short stacking energy: -115.242 Base-Backbone interact. energy: -0.931 local terms energy: -123.197176 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -359.690320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.690320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.830637 (E_RNA) where: Base-Base interactions energy: -255.305 where: short stacking energy: -126.262 Base-Backbone interact. energy: -0.233 local terms energy: -104.292725 where: bonds (distance) C4'-P energy: -8.814 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -331.354254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.354254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.159097 (E_RNA) where: Base-Base interactions energy: -211.117 where: short stacking energy: -92.571 Base-Backbone interact. energy: -0.003 local terms energy: -121.039471 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -30.072 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -287.525103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.525103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.974040 (E_RNA) where: Base-Base interactions energy: -211.864 where: short stacking energy: -84.618 Base-Backbone interact. energy: 0.260 local terms energy: -90.370426 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -23.033 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: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -267.468815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.468815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.342072 (E_RNA) where: Base-Base interactions energy: -188.347 where: short stacking energy: -81.555 Base-Backbone interact. energy: -0.596 local terms energy: -91.399331 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -12.553 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -23.672 Dist. restrs. and SS energy: 12.873 (S_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: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -392.930781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.930781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.008122 (E_RNA) where: Base-Base interactions energy: -266.756 where: short stacking energy: -121.652 Base-Backbone interact. energy: -0.587 local terms energy: -125.665050 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -379.299282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.299282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.391255 (E_RNA) where: Base-Base interactions energy: -256.656 where: short stacking energy: -113.912 Base-Backbone interact. energy: -0.729 local terms energy: -122.006866 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -36.432 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: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -383.314101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.314101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.549741 (E_RNA) where: Base-Base interactions energy: -261.189 where: short stacking energy: -118.527 Base-Backbone interact. energy: -0.158 local terms energy: -122.202692 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -36.670 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: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -375.848474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.848474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.009370 (E_RNA) where: Base-Base interactions energy: -252.438 where: short stacking energy: -114.644 Base-Backbone interact. energy: -0.015 local terms energy: -123.556804 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -361.994467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.994467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.025281 (E_RNA) where: Base-Base interactions energy: -258.252 where: short stacking energy: -114.299 Base-Backbone interact. energy: -0.029 local terms energy: -103.744133 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -32.483 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: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -358.927845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.927845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.036632 (E_RNA) where: Base-Base interactions energy: -244.941 where: short stacking energy: -107.684 Base-Backbone interact. energy: -0.151 local terms energy: -113.944992 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -32.638 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -346.607437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.607437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.968877 (E_RNA) where: Base-Base interactions energy: -237.393 where: short stacking energy: -104.272 Base-Backbone interact. energy: -0.659 local terms energy: -108.916541 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -282.145634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.145634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.084851 (E_RNA) where: Base-Base interactions energy: -217.671 where: short stacking energy: -82.121 Base-Backbone interact. energy: 1.850 local terms energy: -81.264078 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -11.458 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -23.565 Dist. restrs. and SS energy: 14.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -269.080260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.080260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.655901 (E_RNA) where: Base-Base interactions energy: -190.799 where: short stacking energy: -80.313 Base-Backbone interact. energy: 1.240 local terms energy: -87.096191 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -13.002 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -22.057 Dist. restrs. and SS energy: 7.576 (S_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: -392.541597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.541597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.559522 (E_RNA) where: Base-Base interactions energy: -262.690 where: short stacking energy: -115.809 Base-Backbone interact. energy: -0.690 local terms energy: -129.178856 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -32.248 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -390.553207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.553207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.740651 (E_RNA) where: Base-Base interactions energy: -253.369 where: short stacking energy: -116.789 Base-Backbone interact. energy: -0.487 local terms energy: -136.885276 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -370.724793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.724793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.962694 (E_RNA) where: Base-Base interactions energy: -247.546 where: short stacking energy: -115.305 Base-Backbone interact. energy: -0.014 local terms energy: -123.402199 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -37.780 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: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -372.107540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.107540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.285672 (E_RNA) where: Base-Base interactions energy: -251.332 where: short stacking energy: -109.825 Base-Backbone interact. energy: -0.021 local terms energy: -120.932500 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -35.011 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -364.512690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.512690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.633662 (E_RNA) where: Base-Base interactions energy: -249.589 where: short stacking energy: -111.822 Base-Backbone interact. energy: -0.103 local terms energy: -114.941327 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -32.751 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -355.490782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.490782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.571123 (E_RNA) where: Base-Base interactions energy: -244.255 where: short stacking energy: -105.212 Base-Backbone interact. energy: -1.698 local terms energy: -109.618568 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -31.513 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -338.629510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.629510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.005701 (E_RNA) where: Base-Base interactions energy: -227.338 where: short stacking energy: -98.604 Base-Backbone interact. energy: -0.064 local terms energy: -111.603056 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -30.473 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -291.893637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.893637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.049092 (E_RNA) where: Base-Base interactions energy: -204.554 where: short stacking energy: -85.025 Base-Backbone interact. energy: -0.154 local terms energy: -99.340801 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -27.528 Dist. restrs. and SS energy: 12.155 (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: 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: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -343.687369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.687369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.966236 (E_RNA) where: Base-Base interactions energy: -241.123 where: short stacking energy: -100.697 Base-Backbone interact. energy: -0.007 local terms energy: -102.836181 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -30.495 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -393.719613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.719613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.770730 (E_RNA) where: Base-Base interactions energy: -266.386 where: short stacking energy: -123.686 Base-Backbone interact. energy: -0.000 local terms energy: -127.384443 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -40.675 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: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -379.746792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.746792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.231540 (E_RNA) where: Base-Base interactions energy: -257.076 where: short stacking energy: -110.711 Base-Backbone interact. energy: -0.242 local terms energy: -122.913156 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -31.913 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -377.968652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.968652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.104895 (E_RNA) where: Base-Base interactions energy: -255.591 where: short stacking energy: -115.042 Base-Backbone interact. energy: -0.094 local terms energy: -122.420514 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -371.744893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.744893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.096427 (E_RNA) where: Base-Base interactions energy: -252.899 where: short stacking energy: -109.680 Base-Backbone interact. energy: -0.670 local terms energy: -118.526933 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -32.928 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -369.248508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.248508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.345181 (E_RNA) where: Base-Base interactions energy: -255.338 where: short stacking energy: -115.553 Base-Backbone interact. energy: -0.088 local terms energy: -113.919189 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -36.672 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -352.967925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.967925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.450393 (E_RNA) where: Base-Base interactions energy: -246.424 where: short stacking energy: -108.195 Base-Backbone interact. energy: -0.921 local terms energy: -106.105597 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -33.324 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -347.469675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.469675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.709976 (E_RNA) where: Base-Base interactions energy: -240.701 where: short stacking energy: -107.710 Base-Backbone interact. energy: 1.143 local terms energy: -108.151998 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -33.532 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: 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: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -284.838010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.838010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.277587 (E_RNA) where: Base-Base interactions energy: -200.683 where: short stacking energy: -83.953 Base-Backbone interact. energy: -0.205 local terms energy: -98.389739 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -22.587 Dist. restrs. and SS energy: 14.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -331.084332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.084332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.362922 (E_RNA) where: Base-Base interactions energy: -224.336 where: short stacking energy: -96.686 Base-Backbone interact. energy: -0.121 local terms energy: -106.905245 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -393.101353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.101353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.194528 (E_RNA) where: Base-Base interactions energy: -273.731 where: short stacking energy: -120.276 Base-Backbone interact. energy: 0.067 local terms energy: -119.530721 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -382.858042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.858042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.990412 (E_RNA) where: Base-Base interactions energy: -253.119 where: short stacking energy: -118.838 Base-Backbone interact. energy: -0.213 local terms energy: -129.657885 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -36.597 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -382.009265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.009265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.087394 (E_RNA) where: Base-Base interactions energy: -260.338 where: short stacking energy: -111.432 Base-Backbone interact. energy: 0.153 local terms energy: -121.902833 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -34.144 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: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -375.725309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.725309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.758086 (E_RNA) where: Base-Base interactions energy: -258.114 where: short stacking energy: -118.212 Base-Backbone interact. energy: -0.003 local terms energy: -117.641029 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -34.479 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: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -371.653058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.653058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.858299 (E_RNA) where: Base-Base interactions energy: -256.906 where: short stacking energy: -113.324 Base-Backbone interact. energy: -0.318 local terms energy: -114.634202 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -35.660 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: 22 Temperature: 1.150000 Total energy: -360.902136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.902136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.136693 (E_RNA) where: Base-Base interactions energy: -245.139 where: short stacking energy: -115.931 Base-Backbone interact. energy: -0.030 local terms energy: -115.967641 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -35.007 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: 22 Temperature: 1.200000 Total energy: -346.475976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.475976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.897233 (E_RNA) where: Base-Base interactions energy: -235.078 where: short stacking energy: -104.831 Base-Backbone interact. energy: -0.628 local terms energy: -111.190440 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -30.168 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -339.034168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.034168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.139689 (E_RNA) where: Base-Base interactions energy: -231.944 where: short stacking energy: -98.769 Base-Backbone interact. energy: -0.682 local terms energy: -106.513505 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -30.979 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: 22 Temperature: 1.300000 Total energy: -331.200086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.200086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.603140 (E_RNA) where: Base-Base interactions energy: -220.048 where: short stacking energy: -99.426 Base-Backbone interact. energy: -0.057 local terms energy: -111.498964 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -34.926 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: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -269.201459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.201459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.526138 (E_RNA) where: Base-Base interactions energy: -186.994 where: short stacking energy: -69.209 Base-Backbone interact. energy: -0.204 local terms energy: -95.328323 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -21.490 Dist. restrs. and SS energy: 13.325 (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: 23 Temperature: 0.900000 Total energy: -396.343707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.343707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.369471 (E_RNA) where: Base-Base interactions energy: -267.273 where: short stacking energy: -121.020 Base-Backbone interact. energy: -0.001 local terms energy: -129.096057 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -385.020799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.020799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.030178 (E_RNA) where: Base-Base interactions energy: -264.667 where: short stacking energy: -117.333 Base-Backbone interact. energy: -0.707 local terms energy: -119.655572 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -363.937745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.937745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.976486 (E_RNA) where: Base-Base interactions energy: -249.498 where: short stacking energy: -106.731 Base-Backbone interact. energy: -0.554 local terms energy: -113.924918 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -31.254 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -371.276083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.276083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.443480 (E_RNA) where: Base-Base interactions energy: -251.409 where: short stacking energy: -110.826 Base-Backbone interact. energy: -0.134 local terms energy: -119.901235 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -33.149 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: 23 Temperature: 1.100000 Total energy: -363.358307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.358307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.699416 (E_RNA) where: Base-Base interactions energy: -241.289 where: short stacking energy: -99.969 Base-Backbone interact. energy: -0.130 local terms energy: -122.280029 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -31.683 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: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -364.829858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.829858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.941068 (E_RNA) where: Base-Base interactions energy: -246.792 where: short stacking energy: -112.818 Base-Backbone interact. energy: -0.039 local terms energy: -118.110169 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -36.042 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: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -344.609562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.609562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.649091 (E_RNA) where: Base-Base interactions energy: -240.701 where: short stacking energy: -100.716 Base-Backbone interact. energy: -0.989 local terms energy: -102.958938 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -30.051 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -348.463521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.463521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.546852 (E_RNA) where: Base-Base interactions energy: -239.384 where: short stacking energy: -101.934 Base-Backbone interact. energy: -0.350 local terms energy: -108.812500 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -29.893 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: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -330.039814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.039814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.299099 (E_RNA) where: Base-Base interactions energy: -228.648 where: short stacking energy: -101.509 Base-Backbone interact. energy: 0.546 local terms energy: -102.196701 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -32.989 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -256.971852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.971852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.527785 (E_RNA) where: Base-Base interactions energy: -182.576 where: short stacking energy: -66.129 Base-Backbone interact. energy: -0.110 local terms energy: -88.841832 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -16.473 Dist. restrs. and SS energy: 14.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -398.057936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.057936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.394546 (E_RNA) where: Base-Base interactions energy: -272.620 where: short stacking energy: -124.945 Base-Backbone interact. energy: -0.667 local terms energy: -125.107343 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -379.042629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.042629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.542189 (E_RNA) where: Base-Base interactions energy: -262.046 where: short stacking energy: -112.818 Base-Backbone interact. energy: -0.270 local terms energy: -117.225854 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -34.795 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -375.635551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.635551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.886704 (E_RNA) where: Base-Base interactions energy: -251.488 where: short stacking energy: -113.917 Base-Backbone interact. energy: -0.564 local terms energy: -123.834697 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -35.067 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: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -377.026062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.026062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.264723 (E_RNA) where: Base-Base interactions energy: -250.480 where: short stacking energy: -113.412 Base-Backbone interact. energy: -0.505 local terms energy: -126.280316 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -35.338 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: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -368.517652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.517652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.937847 (E_RNA) where: Base-Base interactions energy: -253.271 where: short stacking energy: -116.845 Base-Backbone interact. energy: -0.296 local terms energy: -115.371154 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -35.525 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: 24 Temperature: 1.150000 Total energy: -352.825568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.825568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.263228 (E_RNA) where: Base-Base interactions energy: -239.859 where: short stacking energy: -111.083 Base-Backbone interact. energy: -0.002 local terms energy: -113.402372 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -33.348 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -348.617453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.617453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.786155 (E_RNA) where: Base-Base interactions energy: -242.888 where: short stacking energy: -108.913 Base-Backbone interact. energy: -0.641 local terms energy: -105.256842 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -32.636 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: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -346.709323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.709323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.112670 (E_RNA) where: Base-Base interactions energy: -242.284 where: short stacking energy: -106.732 Base-Backbone interact. energy: -0.017 local terms energy: -104.812248 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -30.696 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -336.988867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.988867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.412224 (E_RNA) where: Base-Base interactions energy: -233.690 where: short stacking energy: -101.428 Base-Backbone interact. energy: -0.130 local terms energy: -103.591930 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -29.935 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -270.753008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.753008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.972590 (E_RNA) where: Base-Base interactions energy: -193.029 where: short stacking energy: -79.769 Base-Backbone interact. energy: -0.119 local terms energy: -93.824457 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -13.471 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -27.419 Dist. restrs. and SS energy: 16.220 (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: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -397.931535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.931535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.084598 (E_RNA) where: Base-Base interactions energy: -267.162 where: short stacking energy: -119.310 Base-Backbone interact. energy: -0.386 local terms energy: -130.536594 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -385.905838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.905838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.066506 (E_RNA) where: Base-Base interactions energy: -256.096 where: short stacking energy: -118.740 Base-Backbone interact. energy: -0.001 local terms energy: -129.969455 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -38.389 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: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -390.568766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.568766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.649647 (E_RNA) where: Base-Base interactions energy: -262.973 where: short stacking energy: -114.751 Base-Backbone interact. energy: -0.330 local terms energy: -127.347166 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -35.018 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: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -376.284350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.284350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.470922 (E_RNA) where: Base-Base interactions energy: -258.830 where: short stacking energy: -113.119 Base-Backbone interact. energy: 0.021 local terms energy: -117.661892 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -34.466 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: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -363.984059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.984059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.028733 (E_RNA) where: Base-Base interactions energy: -242.192 where: short stacking energy: -109.792 Base-Backbone interact. energy: -0.314 local terms energy: -121.522418 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -37.954 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: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -366.621434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.621434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.694641 (E_RNA) where: Base-Base interactions energy: -251.656 where: short stacking energy: -107.460 Base-Backbone interact. energy: -0.027 local terms energy: -115.011227 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -35.134 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: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -339.795214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.795214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.830418 (E_RNA) where: Base-Base interactions energy: -245.002 where: short stacking energy: -101.479 Base-Backbone interact. energy: -0.701 local terms energy: -94.127498 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -9.826 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -31.481 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: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -328.284595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.284595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.649739 (E_RNA) where: Base-Base interactions energy: -214.839 where: short stacking energy: -93.319 Base-Backbone interact. energy: -0.106 local terms energy: -113.704945 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -30.158 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: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -317.873879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.873879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.255313 (E_RNA) where: Base-Base interactions energy: -219.086 where: short stacking energy: -89.412 Base-Backbone interact. energy: -0.078 local terms energy: -99.091129 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -25.242 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -285.264425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.264425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.026467 (E_RNA) where: Base-Base interactions energy: -194.652 where: short stacking energy: -91.039 Base-Backbone interact. energy: 1.088 local terms energy: -107.463393 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -29.457 Dist. restrs. and SS energy: 15.762 (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: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -393.897755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.897755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.131317 (E_RNA) where: Base-Base interactions energy: -266.387 where: short stacking energy: -117.398 Base-Backbone interact. energy: -0.057 local terms energy: -127.687367 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -383.313308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.313308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.396864 (E_RNA) where: Base-Base interactions energy: -267.539 where: short stacking energy: -117.916 Base-Backbone interact. energy: -0.452 local terms energy: -115.405381 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -33.435 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -375.929333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.929333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.152938 (E_RNA) where: Base-Base interactions energy: -257.192 where: short stacking energy: -114.098 Base-Backbone interact. energy: -0.621 local terms energy: -118.339821 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -39.234 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -377.594972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.594972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.866556 (E_RNA) where: Base-Base interactions energy: -259.147 where: short stacking energy: -112.460 Base-Backbone interact. energy: -0.313 local terms energy: -118.406977 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -361.451732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.451732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.531479 (E_RNA) where: Base-Base interactions energy: -249.690 where: short stacking energy: -109.752 Base-Backbone interact. energy: -0.005 local terms energy: -111.836154 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -33.113 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -356.527012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.527012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.608165 (E_RNA) where: Base-Base interactions energy: -233.621 where: short stacking energy: -98.917 Base-Backbone interact. energy: -0.099 local terms energy: -122.888458 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -33.190 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -357.650917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.650917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.840893 (E_RNA) where: Base-Base interactions energy: -249.205 where: short stacking energy: -105.777 Base-Backbone interact. energy: -0.709 local terms energy: -107.926606 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -29.680 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -339.704282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.704282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.139461 (E_RNA) where: Base-Base interactions energy: -236.527 where: short stacking energy: -106.548 Base-Backbone interact. energy: -0.647 local terms energy: -102.965074 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -32.240 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: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -337.363552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.363552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.431395 (E_RNA) where: Base-Base interactions energy: -240.571 where: short stacking energy: -105.808 Base-Backbone interact. energy: -0.043 local terms energy: -96.817736 where: bonds (distance) C4'-P energy: -11.511 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -32.567 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -292.620560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.620560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.493220 (E_RNA) where: Base-Base interactions energy: -216.904 where: short stacking energy: -86.295 Base-Backbone interact. energy: -0.110 local terms energy: -89.479109 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -21.933 Dist. restrs. and SS energy: 13.873 (S_DIST_RNA) chem. 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: -394.427871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.427871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.851907 (E_RNA) where: Base-Base interactions energy: -267.015 where: short stacking energy: -118.155 Base-Backbone interact. energy: -0.001 local terms energy: -127.835713 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -390.874597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.874597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.950925 (E_RNA) where: Base-Base interactions energy: -267.304 where: short stacking energy: -123.375 Base-Backbone interact. energy: -0.002 local terms energy: -123.644011 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -386.783255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.783255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.857281 (E_RNA) where: Base-Base interactions energy: -254.862 where: short stacking energy: -118.314 Base-Backbone interact. energy: -0.008 local terms energy: -131.987669 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -38.399 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: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -375.648084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.648084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.920508 (E_RNA) where: Base-Base interactions energy: -249.447 where: short stacking energy: -109.325 Base-Backbone interact. energy: -0.007 local terms energy: -126.466694 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -34.614 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -374.491933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.491933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.669166 (E_RNA) where: Base-Base interactions energy: -260.281 where: short stacking energy: -118.278 Base-Backbone interact. energy: -0.020 local terms energy: -114.368672 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -349.287165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.287165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.673530 (E_RNA) where: Base-Base interactions energy: -235.704 where: short stacking energy: -99.858 Base-Backbone interact. energy: -0.362 local terms energy: -113.607848 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -29.962 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: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -355.207052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.207052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.525949 (E_RNA) where: Base-Base interactions energy: -240.913 where: short stacking energy: -103.545 Base-Backbone interact. energy: -0.011 local terms energy: -114.601589 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -33.808 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: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -335.026978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.026978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.058808 (E_RNA) where: Base-Base interactions energy: -234.645 where: short stacking energy: -101.517 Base-Backbone interact. energy: -0.298 local terms energy: -100.115408 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -25.442 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -338.193588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.193588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.719662 (E_RNA) where: Base-Base interactions energy: -239.806 where: short stacking energy: -101.888 Base-Backbone interact. energy: -0.610 local terms energy: -98.304087 where: bonds (distance) C4'-P energy: -11.280 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -33.062 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: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -261.705213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.705213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.998648 (E_RNA) where: Base-Base interactions energy: -193.274 where: short stacking energy: -77.365 Base-Backbone interact. energy: -0.035 local terms energy: -85.690401 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -22.674 Dist. restrs. and SS energy: 17.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -391.468257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.468257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.762000 (E_RNA) where: Base-Base interactions energy: -260.295 where: short stacking energy: -123.393 Base-Backbone interact. energy: -0.843 local terms energy: -130.624100 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -40.192 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -384.746497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.746497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.796757 (E_RNA) where: Base-Base interactions energy: -259.053 where: short stacking energy: -114.514 Base-Backbone interact. energy: 0.543 local terms energy: -126.285975 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -34.200 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: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -381.234043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.234043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.439194 (E_RNA) where: Base-Base interactions energy: -258.638 where: short stacking energy: -117.715 Base-Backbone interact. energy: -2.072 local terms energy: -120.729255 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -379.373076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.373076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.419557 (E_RNA) where: Base-Base interactions energy: -260.421 where: short stacking energy: -112.433 Base-Backbone interact. energy: -0.003 local terms energy: -118.995772 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -34.549 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -360.721230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.721230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.856926 (E_RNA) where: Base-Base interactions energy: -244.703 where: short stacking energy: -108.523 Base-Backbone interact. energy: 0.356 local terms energy: -116.510607 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -32.775 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: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -352.888955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.888955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.161411 (E_RNA) where: Base-Base interactions energy: -241.238 where: short stacking energy: -108.894 Base-Backbone interact. energy: -0.022 local terms energy: -111.900722 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -30.473 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -356.082494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.082494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.380184 (E_RNA) where: Base-Base interactions energy: -243.394 where: short stacking energy: -116.310 Base-Backbone interact. energy: -0.001 local terms energy: -112.984971 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -32.081 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -347.137877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.137877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.532913 (E_RNA) where: Base-Base interactions energy: -229.440 where: short stacking energy: -103.642 Base-Backbone interact. energy: -0.090 local terms energy: -118.003352 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -33.461 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -337.432141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.432141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.623881 (E_RNA) where: Base-Base interactions energy: -231.057 where: short stacking energy: -105.057 Base-Backbone interact. energy: -0.659 local terms energy: -105.908323 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -31.524 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -274.578611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.578611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.473462 (E_RNA) where: Base-Base interactions energy: -198.537 where: short stacking energy: -85.497 Base-Backbone interact. energy: -0.322 local terms energy: -89.614071 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: 1.064 tors. eta vs tors. theta energy: -26.180 Dist. restrs. and SS energy: 13.895 (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: 29 Temperature: 0.900000 Total energy: -382.220012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.220012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.396404 (E_RNA) where: Base-Base interactions energy: -256.147 where: short stacking energy: -112.507 Base-Backbone interact. energy: -0.016 local terms energy: -126.233841 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -33.709 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: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -380.895433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.895433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.962875 (E_RNA) where: Base-Base interactions energy: -258.108 where: short stacking energy: -117.357 Base-Backbone interact. energy: -0.637 local terms energy: -122.218426 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -33.352 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: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -372.339708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.339708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.696620 (E_RNA) where: Base-Base interactions energy: -246.320 where: short stacking energy: -107.042 Base-Backbone interact. energy: -0.261 local terms energy: -126.115102 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -33.090 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -371.848023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.848023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.208070 (E_RNA) where: Base-Base interactions energy: -253.119 where: short stacking energy: -113.962 Base-Backbone interact. energy: -0.002 local terms energy: -119.087334 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -358.081623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.081623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.304891 (E_RNA) where: Base-Base interactions energy: -233.229 where: short stacking energy: -96.131 Base-Backbone interact. energy: 0.235 local terms energy: -125.311251 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -35.053 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: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -367.230333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.230333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.357911 (E_RNA) where: Base-Base interactions energy: -260.989 where: short stacking energy: -117.872 Base-Backbone interact. energy: -0.058 local terms energy: -106.311428 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -35.775 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: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -354.756697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.756697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.021122 (E_RNA) where: Base-Base interactions energy: -241.395 where: short stacking energy: -110.728 Base-Backbone interact. energy: -0.943 local terms energy: -113.683674 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -33.343 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -339.339999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.339999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.491898 (E_RNA) where: Base-Base interactions energy: -234.044 where: short stacking energy: -108.836 Base-Backbone interact. energy: -0.170 local terms energy: -105.277879 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -29.266 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -338.713266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.713266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.839897 (E_RNA) where: Base-Base interactions energy: -235.828 where: short stacking energy: -99.322 Base-Backbone interact. energy: -0.516 local terms energy: -102.495897 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -32.696 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: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -269.568112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.568112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.685098 (E_RNA) where: Base-Base interactions energy: -198.060 where: short stacking energy: -89.561 Base-Backbone interact. energy: -0.589 local terms energy: -86.035759 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -26.142 Dist. restrs. and SS energy: 15.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -391.381400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.381400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.714208 (E_RNA) where: Base-Base interactions energy: -270.067 where: short stacking energy: -126.823 Base-Backbone interact. energy: -0.413 local terms energy: -121.233778 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -381.771391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.771391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.846817 (E_RNA) where: Base-Base interactions energy: -257.451 where: short stacking energy: -112.741 Base-Backbone interact. energy: -0.291 local terms energy: -124.105028 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -34.802 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: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -370.426058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.426058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.446315 (E_RNA) where: Base-Base interactions energy: -245.702 where: short stacking energy: -114.680 Base-Backbone interact. energy: -0.670 local terms energy: -124.073878 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -33.749 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -377.208078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.208078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.261856 (E_RNA) where: Base-Base interactions energy: -258.940 where: short stacking energy: -113.679 Base-Backbone interact. energy: -0.022 local terms energy: -118.299884 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -36.271 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: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -360.276247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.276247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.412741 (E_RNA) where: Base-Base interactions energy: -246.948 where: short stacking energy: -110.975 Base-Backbone interact. energy: 1.217 local terms energy: -114.681429 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -32.315 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: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -359.180857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.180857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.274609 (E_RNA) where: Base-Base interactions energy: -248.093 where: short stacking energy: -97.759 Base-Backbone interact. energy: -0.234 local terms energy: -110.948098 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -30.676 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: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -346.556320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.556320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.879001 (E_RNA) where: Base-Base interactions energy: -230.454 where: short stacking energy: -102.676 Base-Backbone interact. energy: -0.011 local terms energy: -116.414398 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -31.730 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: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -334.871079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.871079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.356852 (E_RNA) where: Base-Base interactions energy: -231.762 where: short stacking energy: -102.148 Base-Backbone interact. energy: -0.055 local terms energy: -103.539706 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -29.254 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: 30 Temperature: 1.300000 Total energy: -287.532115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.532115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.754330 (E_RNA) where: Base-Base interactions energy: -209.592 where: short stacking energy: -83.729 Base-Backbone interact. energy: -0.039 local terms energy: -94.122844 where: bonds (distance) C4'-P energy: -11.790 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -25.701 Dist. restrs. and SS energy: 16.222 (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: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -329.317077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.317077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.666777 (E_RNA) where: Base-Base interactions energy: -227.994 where: short stacking energy: -99.781 Base-Backbone interact. energy: -0.658 local terms energy: -101.014655 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -385.112189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.112189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.235136 (E_RNA) where: Base-Base interactions energy: -266.651 where: short stacking energy: -121.828 Base-Backbone interact. energy: 0.388 local terms energy: -118.971506 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -386.323459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.323459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.481297 (E_RNA) where: Base-Base interactions energy: -261.629 where: short stacking energy: -122.607 Base-Backbone interact. energy: -0.028 local terms energy: -124.824081 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -378.844458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.844458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.048949 (E_RNA) where: Base-Base interactions energy: -258.676 where: short stacking energy: -113.323 Base-Backbone interact. energy: -0.833 local terms energy: -119.539491 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -372.322852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.322852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.442560 (E_RNA) where: Base-Base interactions energy: -252.835 where: short stacking energy: -112.789 Base-Backbone interact. energy: -0.501 local terms energy: -119.106319 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -28.439 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -361.852404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.852404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.092273 (E_RNA) where: Base-Base interactions energy: -243.231 where: short stacking energy: -108.583 Base-Backbone interact. energy: -0.176 local terms energy: -118.685449 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -35.709 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: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -352.795660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.795660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.107979 (E_RNA) where: Base-Base interactions energy: -237.380 where: short stacking energy: -107.333 Base-Backbone interact. energy: -0.857 local terms energy: -114.870439 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -31.587 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: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -344.105538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.105538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.235697 (E_RNA) where: Base-Base interactions energy: -238.035 where: short stacking energy: -106.392 Base-Backbone interact. energy: -0.092 local terms energy: -106.108145 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -33.066 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: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -347.752301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.752301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.349203 (E_RNA) where: Base-Base interactions energy: -236.326 where: short stacking energy: -112.241 Base-Backbone interact. energy: -0.035 local terms energy: -111.987748 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -35.344 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: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -282.692438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.692438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.196559 (E_RNA) where: Base-Base interactions energy: -208.878 where: short stacking energy: -87.684 Base-Backbone interact. energy: -0.118 local terms energy: -87.200175 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -23.331 Dist. restrs. and SS energy: 13.504 (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: 31 Temperature: 1.350000 Total energy: -318.830625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.830625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.569279 (E_RNA) where: Base-Base interactions energy: -225.356 where: short stacking energy: -92.606 Base-Backbone interact. energy: 0.779 local terms energy: -94.991799 where: bonds (distance) C4'-P energy: -10.621 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -27.771 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: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -395.971969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.971969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.189252 (E_RNA) where: Base-Base interactions energy: -266.054 where: short stacking energy: -119.905 Base-Backbone interact. energy: 0.352 local terms energy: -130.487516 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -386.981601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.981601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.109146 (E_RNA) where: Base-Base interactions energy: -261.855 where: short stacking energy: -123.804 Base-Backbone interact. energy: -0.028 local terms energy: -125.226229 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -35.699 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: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -380.115313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.115313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.141668 (E_RNA) where: Base-Base interactions energy: -258.793 where: short stacking energy: -114.908 Base-Backbone interact. energy: -0.006 local terms energy: -121.343098 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -34.718 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: 32 Temperature: 1.050000 Total energy: -367.917022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.917022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.306701 (E_RNA) where: Base-Base interactions energy: -257.299 where: short stacking energy: -112.309 Base-Backbone interact. energy: -0.320 local terms energy: -110.687537 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -363.414806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.414806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.500047 (E_RNA) where: Base-Base interactions energy: -244.566 where: short stacking energy: -103.972 Base-Backbone interact. energy: -0.010 local terms energy: -118.924400 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -32.226 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: 32 Temperature: 1.150000 Total energy: -347.025116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.025116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.261969 (E_RNA) where: Base-Base interactions energy: -241.103 where: short stacking energy: -108.901 Base-Backbone interact. energy: -0.019 local terms energy: -106.139674 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -33.352 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -349.170013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.170013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.256084 (E_RNA) where: Base-Base interactions energy: -243.562 where: short stacking energy: -105.820 Base-Backbone interact. energy: -0.138 local terms energy: -105.556188 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -27.489 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -341.833541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.833541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.389595 (E_RNA) where: Base-Base interactions energy: -228.386 where: short stacking energy: -95.252 Base-Backbone interact. energy: -1.773 local terms energy: -112.230718 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -31.790 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: 32 Temperature: 1.300000 Total energy: -301.968262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.968262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.891769 (E_RNA) where: Base-Base interactions energy: -216.867 where: short stacking energy: -86.015 Base-Backbone interact. energy: -0.719 local terms energy: -85.306104 where: bonds (distance) C4'-P energy: -11.918 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -22.378 Dist. restrs. and SS energy: 0.924 (S_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: -277.878381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.878381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.062861 (E_RNA) where: Base-Base interactions energy: -208.675 where: short stacking energy: -68.952 Base-Backbone interact. energy: -0.056 local terms energy: -83.331377 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -10.348 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -24.843 Dist. restrs. and SS energy: 14.184 (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: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -388.052107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.052107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.180631 (E_RNA) where: Base-Base interactions energy: -261.464 where: short stacking energy: -119.182 Base-Backbone interact. energy: -0.481 local terms energy: -126.236258 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -38.045 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: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -377.757917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.757917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.929396 (E_RNA) where: Base-Base interactions energy: -258.940 where: short stacking energy: -112.703 Base-Backbone interact. energy: -0.101 local terms energy: -118.888689 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -372.514968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.514968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.774481 (E_RNA) where: Base-Base interactions energy: -260.697 where: short stacking energy: -114.139 Base-Backbone interact. energy: -0.004 local terms energy: -112.073556 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -32.172 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: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -369.232446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.232446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.619568 (E_RNA) where: Base-Base interactions energy: -260.138 where: short stacking energy: -113.895 Base-Backbone interact. energy: -0.412 local terms energy: -109.069346 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -32.864 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: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -363.094307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.094307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.832784 (E_RNA) where: Base-Base interactions energy: -258.023 where: short stacking energy: -110.467 Base-Backbone interact. energy: -0.562 local terms energy: -105.248619 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -32.971 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -376.618355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.618355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.746632 (E_RNA) where: Base-Base interactions energy: -252.469 where: short stacking energy: -119.227 Base-Backbone interact. energy: -0.374 local terms energy: -123.902924 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -36.741 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: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -348.396224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.396224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.609250 (E_RNA) where: Base-Base interactions energy: -240.454 where: short stacking energy: -109.542 Base-Backbone interact. energy: -0.008 local terms energy: -108.146702 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -328.283131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.283131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.631435 (E_RNA) where: Base-Base interactions energy: -226.212 where: short stacking energy: -89.305 Base-Backbone interact. energy: -0.185 local terms energy: -102.234502 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -30.978 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -335.307140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.307140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.882946 (E_RNA) where: Base-Base interactions energy: -228.820 where: short stacking energy: -102.453 Base-Backbone interact. energy: -0.656 local terms energy: -106.407450 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -29.440 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: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -301.606390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.606390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.286321 (E_RNA) where: Base-Base interactions energy: -216.078 where: short stacking energy: -80.114 Base-Backbone interact. energy: 0.913 local terms energy: -99.121054 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -26.411 Dist. restrs. and SS energy: 12.680 (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: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -398.265704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.265704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.319609 (E_RNA) where: Base-Base interactions energy: -265.372 where: short stacking energy: -120.433 Base-Backbone interact. energy: -0.914 local terms energy: -132.034003 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -36.927 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: 34 Temperature: 0.950000 Total energy: -389.628136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.628136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.661707 (E_RNA) where: Base-Base interactions energy: -271.523 where: short stacking energy: -117.414 Base-Backbone interact. energy: -0.122 local terms energy: -118.016815 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -370.097171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.097171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.313255 (E_RNA) where: Base-Base interactions energy: -248.363 where: short stacking energy: -111.208 Base-Backbone interact. energy: -0.836 local terms energy: -121.113948 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -34.825 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: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -374.953145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.953145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.276315 (E_RNA) where: Base-Base interactions energy: -249.240 where: short stacking energy: -109.961 Base-Backbone interact. energy: -0.686 local terms energy: -125.349776 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -32.811 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -366.687411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.687411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.941862 (E_RNA) where: Base-Base interactions energy: -251.268 where: short stacking energy: -108.793 Base-Backbone interact. energy: -0.100 local terms energy: -115.573181 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -35.660 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: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -357.262280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.262280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.391753 (E_RNA) where: Base-Base interactions energy: -249.484 where: short stacking energy: -108.403 Base-Backbone interact. energy: -0.004 local terms energy: -107.903930 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -29.865 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -356.994712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.994712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.110615 (E_RNA) where: Base-Base interactions energy: -249.145 where: short stacking energy: -114.471 Base-Backbone interact. energy: -1.340 local terms energy: -106.624839 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -32.808 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -356.121861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.121861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.237132 (E_RNA) where: Base-Base interactions energy: -239.611 where: short stacking energy: -102.363 Base-Backbone interact. energy: -0.196 local terms energy: -116.430777 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -35.826 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -338.454309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.454309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.756316 (E_RNA) where: Base-Base interactions energy: -228.375 where: short stacking energy: -108.127 Base-Backbone interact. energy: -0.004 local terms energy: -110.376793 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -33.423 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: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -278.237031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.237031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.621798 (E_RNA) where: Base-Base interactions energy: -190.989 where: short stacking energy: -78.001 Base-Backbone interact. energy: -0.091 local terms energy: -105.541994 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -28.776 Dist. restrs. and SS energy: 18.385 (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: 35 Temperature: 0.900000 Total energy: -381.239575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.239575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.428424 (E_RNA) where: Base-Base interactions energy: -251.715 where: short stacking energy: -107.078 Base-Backbone interact. energy: -0.511 local terms energy: -129.202744 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -393.142495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.142495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.300375 (E_RNA) where: Base-Base interactions energy: -262.506 where: short stacking energy: -118.641 Base-Backbone interact. energy: -0.013 local terms energy: -130.781541 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -35.434 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -377.603216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.603216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.135285 (E_RNA) where: Base-Base interactions energy: -252.280 where: short stacking energy: -119.231 Base-Backbone interact. energy: -0.292 local terms energy: -125.563591 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -34.956 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: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -365.139891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.139891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.604461 (E_RNA) where: Base-Base interactions energy: -249.834 where: short stacking energy: -100.785 Base-Backbone interact. energy: -0.071 local terms energy: -115.698796 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -30.140 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: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -369.601288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.601288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.807686 (E_RNA) where: Base-Base interactions energy: -253.538 where: short stacking energy: -107.984 Base-Backbone interact. energy: -0.071 local terms energy: -116.198716 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -348.631713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.631713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.909764 (E_RNA) where: Base-Base interactions energy: -234.239 where: short stacking energy: -95.519 Base-Backbone interact. energy: -0.097 local terms energy: -114.573755 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -29.617 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -340.825722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.825722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.185792 (E_RNA) where: Base-Base interactions energy: -236.802 where: short stacking energy: -108.685 Base-Backbone interact. energy: -0.575 local terms energy: -103.808666 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -33.204 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: 35 Temperature: 1.250000 Total energy: -330.129468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.129468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.393354 (E_RNA) where: Base-Base interactions energy: -224.343 where: short stacking energy: -100.608 Base-Backbone interact. energy: -0.132 local terms energy: -105.918339 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -27.168 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -342.305146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.305146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.758472 (E_RNA) where: Base-Base interactions energy: -238.286 where: short stacking energy: -109.041 Base-Backbone interact. energy: -0.244 local terms energy: -104.228672 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -28.807 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -273.511810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.511810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.809073 (E_RNA) where: Base-Base interactions energy: -204.981 where: short stacking energy: -84.731 Base-Backbone interact. energy: 0.111 local terms energy: -83.939464 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -11.333 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -23.888 Dist. restrs. and SS energy: 15.297 (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: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -388.157948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.157948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.340460 (E_RNA) where: Base-Base interactions energy: -265.976 where: short stacking energy: -125.893 Base-Backbone interact. energy: -0.266 local terms energy: -122.098129 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -36.677 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: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -384.917275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.917275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.059905 (E_RNA) where: Base-Base interactions energy: -258.908 where: short stacking energy: -118.767 Base-Backbone interact. energy: -0.021 local terms energy: -126.131276 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -36.453 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: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -381.042751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.042751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.078583 (E_RNA) where: Base-Base interactions energy: -260.849 where: short stacking energy: -110.269 Base-Backbone interact. energy: 1.599 local terms energy: -121.828640 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -32.545 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: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -369.500082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.500082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.718395 (E_RNA) where: Base-Base interactions energy: -251.355 where: short stacking energy: -116.299 Base-Backbone interact. energy: -0.147 local terms energy: -118.216123 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -369.178913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.178913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.456041 (E_RNA) where: Base-Base interactions energy: -252.146 where: short stacking energy: -112.277 Base-Backbone interact. energy: -0.185 local terms energy: -117.124912 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -33.810 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: 36 Temperature: 1.150000 Total energy: -355.952919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.952919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.094886 (E_RNA) where: Base-Base interactions energy: -242.655 where: short stacking energy: -107.557 Base-Backbone interact. energy: -0.502 local terms energy: -112.938003 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -34.137 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: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -347.036177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.036177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.231265 (E_RNA) where: Base-Base interactions energy: -243.238 where: short stacking energy: -106.400 Base-Backbone interact. energy: -0.086 local terms energy: -103.906501 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -338.214306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.214306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.757242 (E_RNA) where: Base-Base interactions energy: -221.824 where: short stacking energy: -97.240 Base-Backbone interact. energy: -0.019 local terms energy: -116.914604 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -23.997 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -330.371322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.371322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.555259 (E_RNA) where: Base-Base interactions energy: -233.057 where: short stacking energy: -91.595 Base-Backbone interact. energy: -0.777 local terms energy: -96.721173 where: bonds (distance) C4'-P energy: -10.257 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -29.281 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: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -276.424352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.424352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.033521 (E_RNA) where: Base-Base interactions energy: -187.220 where: short stacking energy: -76.912 Base-Backbone interact. energy: -0.690 local terms energy: -102.124339 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -26.874 Dist. restrs. and SS energy: 13.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -404.329168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.329168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.376998 (E_RNA) where: Base-Base interactions energy: -273.941 where: short stacking energy: -127.737 Base-Backbone interact. energy: -0.032 local terms energy: -130.403727 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -37.753 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: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -381.543229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.543229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.686780 (E_RNA) where: Base-Base interactions energy: -264.585 where: short stacking energy: -112.336 Base-Backbone interact. energy: -0.628 local terms energy: -116.474360 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -34.013 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -380.245414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.245414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.516935 (E_RNA) where: Base-Base interactions energy: -266.379 where: short stacking energy: -121.472 Base-Backbone interact. energy: -0.793 local terms energy: -113.344832 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -36.319 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -372.749491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.749491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.953649 (E_RNA) where: Base-Base interactions energy: -261.088 where: short stacking energy: -117.208 Base-Backbone interact. energy: 1.194 local terms energy: -113.059312 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -31.641 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: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -365.981400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.981400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.180697 (E_RNA) where: Base-Base interactions energy: -254.953 where: short stacking energy: -111.080 Base-Backbone interact. energy: -0.305 local terms energy: -110.922675 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -36.121 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: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -349.500607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.500607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.664311 (E_RNA) where: Base-Base interactions energy: -234.962 where: short stacking energy: -100.516 Base-Backbone interact. energy: -0.288 local terms energy: -114.413853 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -29.962 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -359.218750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.218750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.563211 (E_RNA) where: Base-Base interactions energy: -248.602 where: short stacking energy: -107.254 Base-Backbone interact. energy: -0.593 local terms energy: -110.367688 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -31.041 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: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -351.141842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.141842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.483685 (E_RNA) where: Base-Base interactions energy: -242.182 where: short stacking energy: -111.429 Base-Backbone interact. energy: -0.088 local terms energy: -109.214019 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -32.194 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -323.805169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.805169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.964958 (E_RNA) where: Base-Base interactions energy: -218.389 where: short stacking energy: -88.872 Base-Backbone interact. energy: -0.336 local terms energy: -105.239779 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -27.245 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: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -284.663613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.663613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.062040 (E_RNA) where: Base-Base interactions energy: -205.455 where: short stacking energy: -84.655 Base-Backbone interact. energy: -0.572 local terms energy: -93.035309 where: bonds (distance) C4'-P energy: -8.380 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -23.669 Dist. restrs. and SS energy: 14.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -381.966852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.966852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.124301 (E_RNA) where: Base-Base interactions energy: -255.460 where: short stacking energy: -111.632 Base-Backbone interact. energy: -0.999 local terms energy: -125.666022 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -35.108 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: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -389.891375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.891375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.977350 (E_RNA) where: Base-Base interactions energy: -265.516 where: short stacking energy: -121.561 Base-Backbone interact. energy: -0.000 local terms energy: -124.460807 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -35.431 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: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -379.316879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.316879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.387215 (E_RNA) where: Base-Base interactions energy: -259.571 where: short stacking energy: -117.792 Base-Backbone interact. energy: -0.100 local terms energy: -119.715905 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -371.894650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.894650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.249167 (E_RNA) where: Base-Base interactions energy: -255.136 where: short stacking energy: -114.449 Base-Backbone interact. energy: -0.016 local terms energy: -117.097231 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -32.563 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: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -376.716349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.716349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.963819 (E_RNA) where: Base-Base interactions energy: -260.735 where: short stacking energy: -117.161 Base-Backbone interact. energy: -0.166 local terms energy: -116.062283 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -37.645 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: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -352.599055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.599055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.765337 (E_RNA) where: Base-Base interactions energy: -239.169 where: short stacking energy: -107.432 Base-Backbone interact. energy: -0.157 local terms energy: -113.440053 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -31.680 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -340.427660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.427660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.161944 (E_RNA) where: Base-Base interactions energy: -230.877 where: short stacking energy: -96.499 Base-Backbone interact. energy: -1.161 local terms energy: -109.124408 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -330.046155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.046155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.905731 (E_RNA) where: Base-Base interactions energy: -223.652 where: short stacking energy: -95.184 Base-Backbone interact. energy: -0.528 local terms energy: -108.726124 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 2.860 (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: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -300.179757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.179757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.923001 (E_RNA) where: Base-Base interactions energy: -215.773 where: short stacking energy: -92.773 Base-Backbone interact. energy: -0.017 local terms energy: -100.133472 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -29.458 Dist. restrs. and SS energy: 15.743 (S_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: 38 Temperature: 1.350000 Total energy: -322.110563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.110563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.250888 (E_RNA) where: Base-Base interactions energy: -219.007 where: short stacking energy: -97.726 Base-Backbone interact. energy: -0.079 local terms energy: -103.164680 where: bonds (distance) C4'-P energy: -12.049 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -30.625 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -391.074665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.074665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.144640 (E_RNA) where: Base-Base interactions energy: -267.600 where: short stacking energy: -127.203 Base-Backbone interact. energy: -0.374 local terms energy: -123.170177 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -37.371 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: 39 Temperature: 0.950000 Total energy: -383.592679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.592679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.608137 (E_RNA) where: Base-Base interactions energy: -265.403 where: short stacking energy: -116.021 Base-Backbone interact. energy: -0.044 local terms energy: -118.161756 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -385.968519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.968519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.095509 (E_RNA) where: Base-Base interactions energy: -263.486 where: short stacking energy: -120.533 Base-Backbone interact. energy: -0.120 local terms energy: -122.489549 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -35.988 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: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -371.428940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.428940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.742116 (E_RNA) where: Base-Base interactions energy: -252.052 where: short stacking energy: -110.206 Base-Backbone interact. energy: -1.812 local terms energy: -117.878497 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -361.496378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.496378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.736893 (E_RNA) where: Base-Base interactions energy: -242.086 where: short stacking energy: -106.592 Base-Backbone interact. energy: -0.500 local terms energy: -119.151575 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -30.782 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: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -348.592907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.592907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.630272 (E_RNA) where: Base-Base interactions energy: -238.136 where: short stacking energy: -102.395 Base-Backbone interact. energy: -0.005 local terms energy: -110.489386 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -30.311 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: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -342.799227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.799227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.990834 (E_RNA) where: Base-Base interactions energy: -227.174 where: short stacking energy: -100.480 Base-Backbone interact. energy: -0.068 local terms energy: -115.749263 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -32.298 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -338.771838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.771838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.055452 (E_RNA) where: Base-Base interactions energy: -236.302 where: short stacking energy: -109.068 Base-Backbone interact. energy: 0.204 local terms energy: -102.956873 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -31.631 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -299.790928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.790928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.102593 (E_RNA) where: Base-Base interactions energy: -205.584 where: short stacking energy: -100.534 Base-Backbone interact. energy: -0.002 local terms energy: -109.517000 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -30.796 Dist. restrs. and SS energy: 15.312 (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: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -329.851744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.851744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.039324 (E_RNA) where: Base-Base interactions energy: -222.670 where: short stacking energy: -98.600 Base-Backbone interact. energy: -0.174 local terms energy: -107.195252 where: bonds (distance) C4'-P energy: -7.125 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -394.541755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.541755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.643358 (E_RNA) where: Base-Base interactions energy: -266.324 where: short stacking energy: -116.869 Base-Backbone interact. energy: -0.005 local terms energy: -128.314273 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -390.394637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.394637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.401899 (E_RNA) where: Base-Base interactions energy: -258.927 where: short stacking energy: -120.028 Base-Backbone interact. energy: -0.034 local terms energy: -131.440719 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -380.203107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.203107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.471438 (E_RNA) where: Base-Base interactions energy: -254.253 where: short stacking energy: -113.126 Base-Backbone interact. energy: -0.001 local terms energy: -126.218106 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -372.938804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.938804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.039194 (E_RNA) where: Base-Base interactions energy: -252.231 where: short stacking energy: -117.870 Base-Backbone interact. energy: -0.280 local terms energy: -120.527507 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -34.976 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: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -363.382143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.382143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.445350 (E_RNA) where: Base-Base interactions energy: -248.444 where: short stacking energy: -112.328 Base-Backbone interact. energy: -0.604 local terms energy: -114.397695 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -35.703 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: 40 Temperature: 1.150000 Total energy: -361.153550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.153550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.429034 (E_RNA) where: Base-Base interactions energy: -250.766 where: short stacking energy: -109.643 Base-Backbone interact. energy: -0.005 local terms energy: -110.657572 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -34.254 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: 40 Temperature: 1.200000 Total energy: -351.354828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.354828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.443532 (E_RNA) where: Base-Base interactions energy: -239.825 where: short stacking energy: -104.117 Base-Backbone interact. energy: -0.344 local terms energy: -111.273965 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -30.474 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -342.309266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.309266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.534919 (E_RNA) where: Base-Base interactions energy: -226.281 where: short stacking energy: -98.464 Base-Backbone interact. energy: -0.656 local terms energy: -115.598795 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -29.253 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -323.475300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.475300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.862750 (E_RNA) where: Base-Base interactions energy: -211.612 where: short stacking energy: -87.151 Base-Backbone interact. energy: -0.600 local terms energy: -111.650788 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -288.672129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.672129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.916904 (E_RNA) where: Base-Base interactions energy: -212.525 where: short stacking energy: -97.688 Base-Backbone interact. energy: 1.272 local terms energy: -93.663954 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -29.342 Dist. restrs. and SS energy: 16.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -394.002216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.002216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.170072 (E_RNA) where: Base-Base interactions energy: -270.806 where: short stacking energy: -124.889 Base-Backbone interact. energy: -0.001 local terms energy: -123.362589 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -35.767 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: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -389.904191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.904191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.265207 (E_RNA) where: Base-Base interactions energy: -270.420 where: short stacking energy: -124.780 Base-Backbone interact. energy: -0.004 local terms energy: -119.841508 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -37.854 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: 41 Temperature: 1.000000 Total energy: -371.183481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.183481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.563594 (E_RNA) where: Base-Base interactions energy: -247.626 where: short stacking energy: -108.666 Base-Backbone interact. energy: -0.169 local terms energy: -123.769003 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -33.797 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: 41 Temperature: 1.050000 Total energy: -357.833174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.833174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.961255 (E_RNA) where: Base-Base interactions energy: -248.071 where: short stacking energy: -107.790 Base-Backbone interact. energy: -0.010 local terms energy: -109.880222 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -32.188 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: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -353.965104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.965104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.036482 (E_RNA) where: Base-Base interactions energy: -238.791 where: short stacking energy: -105.589 Base-Backbone interact. energy: 0.632 local terms energy: -115.876692 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -31.133 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: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -364.162424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.162424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.441700 (E_RNA) where: Base-Base interactions energy: -253.762 where: short stacking energy: -112.375 Base-Backbone interact. energy: -0.158 local terms energy: -110.522297 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -31.810 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -350.842712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.842712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.869538 (E_RNA) where: Base-Base interactions energy: -242.233 where: short stacking energy: -106.247 Base-Backbone interact. energy: -0.601 local terms energy: -108.035372 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -354.208658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.208658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.406425 (E_RNA) where: Base-Base interactions energy: -242.641 where: short stacking energy: -103.378 Base-Backbone interact. energy: -0.144 local terms energy: -111.621790 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -32.103 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -315.758128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.758128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.007271 (E_RNA) where: Base-Base interactions energy: -214.126 where: short stacking energy: -90.387 Base-Backbone interact. energy: -0.247 local terms energy: -102.633659 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -29.403 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -281.421385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.421385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.178416 (E_RNA) where: Base-Base interactions energy: -200.787 where: short stacking energy: -81.511 Base-Backbone interact. energy: -0.041 local terms energy: -94.350875 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -23.622 Dist. restrs. and SS energy: 13.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -394.216236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.216236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.383551 (E_RNA) where: Base-Base interactions energy: -265.533 where: short stacking energy: -117.164 Base-Backbone interact. energy: -0.021 local terms energy: -128.830009 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -385.082723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.082723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.385565 (E_RNA) where: Base-Base interactions energy: -267.809 where: short stacking energy: -117.086 Base-Backbone interact. energy: -0.011 local terms energy: -117.566218 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -381.769118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.769118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.800405 (E_RNA) where: Base-Base interactions energy: -259.159 where: short stacking energy: -114.980 Base-Backbone interact. energy: -1.273 local terms energy: -121.368672 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -35.568 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -357.993109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.993109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.202934 (E_RNA) where: Base-Base interactions energy: -243.418 where: short stacking energy: -104.244 Base-Backbone interact. energy: -0.521 local terms energy: -114.264131 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -28.419 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: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -363.605766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.605766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.829012 (E_RNA) where: Base-Base interactions energy: -250.364 where: short stacking energy: -105.838 Base-Backbone interact. energy: -0.564 local terms energy: -112.900529 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -35.943 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -360.818715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.818715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.891398 (E_RNA) where: Base-Base interactions energy: -251.034 where: short stacking energy: -113.513 Base-Backbone interact. energy: -0.044 local terms energy: -109.813388 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -33.121 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -334.690449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.690449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.026089 (E_RNA) where: Base-Base interactions energy: -226.659 where: short stacking energy: -97.353 Base-Backbone interact. energy: -0.179 local terms energy: -108.187733 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -26.350 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -340.050484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.050484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.334260 (E_RNA) where: Base-Base interactions energy: -237.207 where: short stacking energy: -102.771 Base-Backbone interact. energy: -0.070 local terms energy: -103.057245 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -31.570 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -278.355478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.355478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.806672 (E_RNA) where: Base-Base interactions energy: -195.571 where: short stacking energy: -83.443 Base-Backbone interact. energy: 0.321 local terms energy: -97.556586 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -30.306 Dist. restrs. and SS energy: 14.451 (S_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: 42 Temperature: 1.350000 Total energy: -328.729198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.729198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.780869 (E_RNA) where: Base-Base interactions energy: -233.304 where: short stacking energy: -103.042 Base-Backbone interact. energy: -0.365 local terms energy: -95.112227 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -7.816 tors. eta vs tors. theta energy: -30.258 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -392.156980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.156980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.391960 (E_RNA) where: Base-Base interactions energy: -270.649 where: short stacking energy: -116.696 Base-Backbone interact. energy: -0.083 local terms energy: -121.659852 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -378.698825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.698825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.831579 (E_RNA) where: Base-Base interactions energy: -261.226 where: short stacking energy: -124.210 Base-Backbone interact. energy: -1.013 local terms energy: -116.592658 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -35.056 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: 43 Temperature: 1.000000 Total energy: -375.542369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.542369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.770476 (E_RNA) where: Base-Base interactions energy: -251.667 where: short stacking energy: -113.159 Base-Backbone interact. energy: -0.510 local terms energy: -123.594117 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -34.994 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: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -365.001880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.001880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.326853 (E_RNA) where: Base-Base interactions energy: -245.973 where: short stacking energy: -116.468 Base-Backbone interact. energy: 2.226 local terms energy: -121.579429 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -34.111 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -367.481397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.481397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.493277 (E_RNA) where: Base-Base interactions energy: -246.242 where: short stacking energy: -109.675 Base-Backbone interact. energy: -0.845 local terms energy: -120.406917 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -353.177072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.177072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.241263 (E_RNA) where: Base-Base interactions energy: -253.242 where: short stacking energy: -111.017 Base-Backbone interact. energy: -0.046 local terms energy: -99.953321 where: bonds (distance) C4'-P energy: -12.522 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -33.549 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: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -342.273322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.273322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.658735 (E_RNA) where: Base-Base interactions energy: -246.196 where: short stacking energy: -108.485 Base-Backbone interact. energy: -0.043 local terms energy: -96.420481 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -32.034 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: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -342.663313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.663313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.915894 (E_RNA) where: Base-Base interactions energy: -231.232 where: short stacking energy: -102.256 Base-Backbone interact. energy: -0.029 local terms energy: -111.655717 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -33.221 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -292.052631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.052631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.830058 (E_RNA) where: Base-Base interactions energy: -210.644 where: short stacking energy: -90.800 Base-Backbone interact. energy: -0.052 local terms energy: -95.134181 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -28.123 Dist. restrs. and SS energy: 13.777 (S_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: 43 Temperature: 1.350000 Total energy: -328.387399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.387399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.588736 (E_RNA) where: Base-Base interactions energy: -220.992 where: short stacking energy: -88.719 Base-Backbone interact. energy: -0.102 local terms energy: -107.494943 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -32.594 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: 44 Temperature: 0.900000 Total energy: -392.121675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.121675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.347071 (E_RNA) where: Base-Base interactions energy: -263.111 where: short stacking energy: -120.892 Base-Backbone interact. energy: -0.009 local terms energy: -129.226842 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -381.022530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.022530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.116222 (E_RNA) where: Base-Base interactions energy: -261.074 where: short stacking energy: -121.380 Base-Backbone interact. energy: -0.014 local terms energy: -120.028046 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -36.560 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: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -377.371314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.371314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.632980 (E_RNA) where: Base-Base interactions energy: -264.619 where: short stacking energy: -111.404 Base-Backbone interact. energy: -0.003 local terms energy: -113.010866 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -375.634900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.634900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.882144 (E_RNA) where: Base-Base interactions energy: -255.481 where: short stacking energy: -121.579 Base-Backbone interact. energy: -0.639 local terms energy: -119.761650 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -364.204426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.204426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.979679 (E_RNA) where: Base-Base interactions energy: -242.787 where: short stacking energy: -107.821 Base-Backbone interact. energy: -0.230 local terms energy: -121.961991 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -368.199196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.199196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.290019 (E_RNA) where: Base-Base interactions energy: -252.118 where: short stacking energy: -108.260 Base-Backbone interact. energy: -0.422 local terms energy: -115.749783 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -33.854 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -345.026350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.026350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.337030 (E_RNA) where: Base-Base interactions energy: -233.549 where: short stacking energy: -101.659 Base-Backbone interact. energy: -0.157 local terms energy: -111.631506 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -18.461 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: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -305.002274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.002274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.209584 (E_RNA) where: Base-Base interactions energy: -200.676 where: short stacking energy: -79.978 Base-Backbone interact. energy: -0.367 local terms energy: -104.167395 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -326.790145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.790145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.024138 (E_RNA) where: Base-Base interactions energy: -228.217 where: short stacking energy: -101.714 Base-Backbone interact. energy: -0.041 local terms energy: -98.766253 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -28.834 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: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -276.424719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.424719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.921396 (E_RNA) where: Base-Base interactions energy: -195.334 where: short stacking energy: -76.505 Base-Backbone interact. energy: -0.850 local terms energy: -94.737191 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -18.784 Dist. restrs. and SS energy: 14.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -395.463727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.463727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.635160 (E_RNA) where: Base-Base interactions energy: -269.627 where: short stacking energy: -127.541 Base-Backbone interact. energy: -0.555 local terms energy: -125.453194 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -39.175 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: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -394.273103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.273103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.317804 (E_RNA) where: Base-Base interactions energy: -264.953 where: short stacking energy: -122.238 Base-Backbone interact. energy: -0.022 local terms energy: -129.342868 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -382.619731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.619731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.808311 (E_RNA) where: Base-Base interactions energy: -262.379 where: short stacking energy: -121.848 Base-Backbone interact. energy: -0.135 local terms energy: -120.293496 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -36.913 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: 45 Temperature: 1.050000 Total energy: -366.995176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.995176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.016831 (E_RNA) where: Base-Base interactions energy: -258.574 where: short stacking energy: -112.888 Base-Backbone interact. energy: -0.050 local terms energy: -108.392502 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -368.640655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.640655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.893422 (E_RNA) where: Base-Base interactions energy: -251.087 where: short stacking energy: -114.786 Base-Backbone interact. energy: -1.019 local terms energy: -116.787165 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -36.472 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: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -362.857204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.857204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.383481 (E_RNA) where: Base-Base interactions energy: -244.670 where: short stacking energy: -111.558 Base-Backbone interact. energy: -0.002 local terms energy: -118.711370 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -32.133 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: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -351.059075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.059075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.275077 (E_RNA) where: Base-Base interactions energy: -236.805 where: short stacking energy: -106.224 Base-Backbone interact. energy: -0.025 local terms energy: -114.444124 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -34.833 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: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -339.365384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.365384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.773166 (E_RNA) where: Base-Base interactions energy: -243.873 where: short stacking energy: -105.417 Base-Backbone interact. energy: -0.103 local terms energy: -95.796707 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -10.524 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -30.429 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -308.722665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.722665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.351590 (E_RNA) where: Base-Base interactions energy: -204.435 where: short stacking energy: -90.520 Base-Backbone interact. energy: -0.461 local terms energy: -104.455803 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -26.362 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: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -277.025452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.025452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.873851 (E_RNA) where: Base-Base interactions energy: -204.857 where: short stacking energy: -89.375 Base-Backbone interact. energy: -0.071 local terms energy: -86.945225 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -24.739 Dist. restrs. and SS energy: 14.848 (S_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: 46 Temperature: 0.900000 Total energy: -402.237223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.237223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.266821 (E_RNA) where: Base-Base interactions energy: -272.727 where: short stacking energy: -125.583 Base-Backbone interact. energy: -0.016 local terms energy: -129.523558 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -37.276 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: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -382.727989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.727989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.009790 (E_RNA) where: Base-Base interactions energy: -258.471 where: short stacking energy: -119.298 Base-Backbone interact. energy: -0.002 local terms energy: -124.536562 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -34.752 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -381.092189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.092189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.227156 (E_RNA) where: Base-Base interactions energy: -257.313 where: short stacking energy: -116.133 Base-Backbone interact. energy: -0.001 local terms energy: -123.912776 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -37.955 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: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -376.413281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.413281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.607803 (E_RNA) where: Base-Base interactions energy: -256.225 where: short stacking energy: -107.527 Base-Backbone interact. energy: -0.305 local terms energy: -120.077409 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -364.722667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.722667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.758759 (E_RNA) where: Base-Base interactions energy: -253.435 where: short stacking energy: -104.843 Base-Backbone interact. energy: -0.013 local terms energy: -111.310579 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -36.129 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: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -355.717754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.717754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.808337 (E_RNA) where: Base-Base interactions energy: -240.083 where: short stacking energy: -106.004 Base-Backbone interact. energy: -0.120 local terms energy: -115.604881 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -31.881 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: 46 Temperature: 1.200000 Total energy: -353.827568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.827568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.263873 (E_RNA) where: Base-Base interactions energy: -238.124 where: short stacking energy: -107.358 Base-Backbone interact. energy: 0.102 local terms energy: -116.241395 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -32.684 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -324.602997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.602997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.784548 (E_RNA) where: Base-Base interactions energy: -230.098 where: short stacking energy: -94.314 Base-Backbone interact. energy: -0.579 local terms energy: -94.107446 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -32.319 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -295.753198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.753198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.981709 (E_RNA) where: Base-Base interactions energy: -216.362 where: short stacking energy: -96.170 Base-Backbone interact. energy: -1.056 local terms energy: -92.564044 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -9.235 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -29.611 Dist. restrs. and SS energy: 14.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -315.646860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.646860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.942480 (E_RNA) where: Base-Base interactions energy: -223.815 where: short stacking energy: -93.145 Base-Backbone interact. energy: -0.266 local terms energy: -91.860870 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -27.441 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -398.876791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.876791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.028992 (E_RNA) where: Base-Base interactions energy: -270.865 where: short stacking energy: -127.242 Base-Backbone interact. energy: -0.018 local terms energy: -128.145516 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -36.341 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: 47 Temperature: 0.950000 Total energy: -390.877693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.877693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.926018 (E_RNA) where: Base-Base interactions energy: -269.987 where: short stacking energy: -118.749 Base-Backbone interact. energy: -0.012 local terms energy: -120.927520 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -37.848 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: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -381.923935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.923935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.155676 (E_RNA) where: Base-Base interactions energy: -264.643 where: short stacking energy: -121.763 Base-Backbone interact. energy: -0.063 local terms energy: -117.449629 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -372.569412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.569412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.604280 (E_RNA) where: Base-Base interactions energy: -260.618 where: short stacking energy: -114.380 Base-Backbone interact. energy: -0.059 local terms energy: -111.926936 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -33.313 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: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -370.025877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.025877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.233213 (E_RNA) where: Base-Base interactions energy: -247.277 where: short stacking energy: -118.091 Base-Backbone interact. energy: -0.037 local terms energy: -122.919212 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -356.912481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.912481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.066867 (E_RNA) where: Base-Base interactions energy: -241.082 where: short stacking energy: -106.600 Base-Backbone interact. energy: -0.796 local terms energy: -115.189104 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -30.681 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: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -323.895100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.895100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.554188 (E_RNA) where: Base-Base interactions energy: -219.009 where: short stacking energy: -90.715 Base-Backbone interact. energy: -1.091 local terms energy: -104.454635 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -5.132 tors. eta vs tors. theta energy: -29.971 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: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -319.996085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.996085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.879009 (E_RNA) where: Base-Base interactions energy: -220.314 where: short stacking energy: -89.567 Base-Backbone interact. energy: -0.111 local terms energy: -100.454353 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -24.735 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -295.006113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.006113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.776357 (E_RNA) where: Base-Base interactions energy: -210.212 where: short stacking energy: -83.808 Base-Backbone interact. energy: 0.403 local terms energy: -101.967299 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -22.639 Dist. restrs. and SS energy: 16.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -312.526441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.526441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.870485 (E_RNA) where: Base-Base interactions energy: -214.015 where: short stacking energy: -93.290 Base-Backbone interact. energy: -0.044 local terms energy: -98.811865 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -26.689 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -393.976800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.976800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.149597 (E_RNA) where: Base-Base interactions energy: -271.065 where: short stacking energy: -122.328 Base-Backbone interact. energy: -0.029 local terms energy: -123.055850 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -392.346611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.346611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.500880 (E_RNA) where: Base-Base interactions energy: -269.826 where: short stacking energy: -127.388 Base-Backbone interact. energy: -0.670 local terms energy: -122.004625 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -375.975524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.975524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.123241 (E_RNA) where: Base-Base interactions energy: -251.919 where: short stacking energy: -107.659 Base-Backbone interact. energy: -0.844 local terms energy: -123.359946 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -34.817 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: 48 Temperature: 1.050000 Total energy: -365.297794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.297794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.348167 (E_RNA) where: Base-Base interactions energy: -248.974 where: short stacking energy: -110.774 Base-Backbone interact. energy: -0.396 local terms energy: -115.977255 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -361.400004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.400004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.654143 (E_RNA) where: Base-Base interactions energy: -248.792 where: short stacking energy: -111.343 Base-Backbone interact. energy: -0.007 local terms energy: -112.854636 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -35.465 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: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -354.951665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.951665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.054026 (E_RNA) where: Base-Base interactions energy: -239.542 where: short stacking energy: -106.006 Base-Backbone interact. energy: -0.513 local terms energy: -114.999848 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -33.547 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -333.601555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.601555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.499212 (E_RNA) where: Base-Base interactions energy: -230.875 where: short stacking energy: -93.212 Base-Backbone interact. energy: -0.102 local terms energy: -103.522770 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -30.437 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: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -335.779819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.779819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.798124 (E_RNA) where: Base-Base interactions energy: -225.076 where: short stacking energy: -98.748 Base-Backbone interact. energy: -0.736 local terms energy: -109.985522 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -33.687 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -310.384142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.384142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.738337 (E_RNA) where: Base-Base interactions energy: -213.713 where: short stacking energy: -86.379 Base-Backbone interact. energy: -0.832 local terms energy: -96.193189 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -20.734 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -273.727237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.727237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.834812 (E_RNA) where: Base-Base interactions energy: -204.599 where: short stacking energy: -79.223 Base-Backbone interact. energy: -0.299 local terms energy: -84.937510 where: bonds (distance) C4'-P energy: -7.910 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -22.755 Dist. restrs. and SS energy: 16.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -386.143507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.143507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.218552 (E_RNA) where: Base-Base interactions energy: -268.105 where: short stacking energy: -116.475 Base-Backbone interact. energy: -0.372 local terms energy: -117.741540 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -384.954833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.954833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.026637 (E_RNA) where: Base-Base interactions energy: -266.271 where: short stacking energy: -118.951 Base-Backbone interact. energy: -0.244 local terms energy: -118.511584 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -372.793952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.793952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.003476 (E_RNA) where: Base-Base interactions energy: -250.329 where: short stacking energy: -116.588 Base-Backbone interact. energy: -0.284 local terms energy: -122.390414 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -32.548 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: 49 Temperature: 1.050000 Total energy: -377.098382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.098382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.490217 (E_RNA) where: Base-Base interactions energy: -262.918 where: short stacking energy: -119.076 Base-Backbone interact. energy: -1.258 local terms energy: -113.314272 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -38.533 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: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -349.211854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.211854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.723727 (E_RNA) where: Base-Base interactions energy: -236.600 where: short stacking energy: -101.621 Base-Backbone interact. energy: 0.027 local terms energy: -113.151100 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -31.072 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: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -336.222346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.222346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.984378 (E_RNA) where: Base-Base interactions energy: -228.681 where: short stacking energy: -99.414 Base-Backbone interact. energy: 0.035 local terms energy: -108.339193 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -32.624 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: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -355.929731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.929731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.405853 (E_RNA) where: Base-Base interactions energy: -235.250 where: short stacking energy: -112.766 Base-Backbone interact. energy: -0.123 local terms energy: -121.033016 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -346.355386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.355386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.486204 (E_RNA) where: Base-Base interactions energy: -232.954 where: short stacking energy: -100.832 Base-Backbone interact. energy: -0.510 local terms energy: -113.022206 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -33.904 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: 49 Temperature: 1.300000 Total energy: -321.644452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.644452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.268291 (E_RNA) where: Base-Base interactions energy: -226.504 where: short stacking energy: -106.280 Base-Backbone interact. energy: -0.000 local terms energy: -95.764594 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -30.761 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -245.845660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.845660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.528590 (E_RNA) where: Base-Base interactions energy: -162.623 where: short stacking energy: -60.744 Base-Backbone interact. energy: -0.117 local terms energy: -94.788224 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -21.416 Dist. restrs. and SS energy: 11.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -397.425733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.425733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.561741 (E_RNA) where: Base-Base interactions energy: -272.898 where: short stacking energy: -125.702 Base-Backbone interact. energy: -0.550 local terms energy: -124.114560 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -385.112247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.112247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.206188 (E_RNA) where: Base-Base interactions energy: -262.599 where: short stacking energy: -119.156 Base-Backbone interact. energy: -0.041 local terms energy: -122.565728 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -36.316 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: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -382.007418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.007418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.360092 (E_RNA) where: Base-Base interactions energy: -258.527 where: short stacking energy: -121.814 Base-Backbone interact. energy: -0.266 local terms energy: -123.566685 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -37.207 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: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -375.101483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.101483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.641065 (E_RNA) where: Base-Base interactions energy: -254.935 where: short stacking energy: -108.831 Base-Backbone interact. energy: -0.011 local terms energy: -120.695154 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -359.666640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.666640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.904851 (E_RNA) where: Base-Base interactions energy: -244.689 where: short stacking energy: -107.364 Base-Backbone interact. energy: -0.613 local terms energy: -114.603206 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -32.700 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -352.486746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.486746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.603262 (E_RNA) where: Base-Base interactions energy: -239.847 where: short stacking energy: -105.789 Base-Backbone interact. energy: -0.057 local terms energy: -112.699665 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -33.949 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -362.230700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.230700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.648708 (E_RNA) where: Base-Base interactions energy: -242.078 where: short stacking energy: -106.275 Base-Backbone interact. energy: -0.061 local terms energy: -120.510473 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -34.838 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: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -346.864787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.864787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.962216 (E_RNA) where: Base-Base interactions energy: -236.244 where: short stacking energy: -102.608 Base-Backbone interact. energy: -0.534 local terms energy: -110.184356 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -30.047 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: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -323.230202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.230202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.527593 (E_RNA) where: Base-Base interactions energy: -214.448 where: short stacking energy: -85.161 Base-Backbone interact. energy: -0.095 local terms energy: -108.984080 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -31.549 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: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -217.276333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.276333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.041751 (E_RNA) where: Base-Base interactions energy: -160.634 where: short stacking energy: -66.114 Base-Backbone interact. energy: -0.158 local terms energy: -70.249685 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: -11.820 Dist. restrs. and SS energy: 13.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -401.241188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.241188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.416114 (E_RNA) where: Base-Base interactions energy: -272.604 where: short stacking energy: -125.697 Base-Backbone interact. energy: -0.459 local terms energy: -128.353324 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -381.335575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.335575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.545686 (E_RNA) where: Base-Base interactions energy: -255.172 where: short stacking energy: -113.443 Base-Backbone interact. energy: -0.060 local terms energy: -126.313686 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -377.714656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.714656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.843607 (E_RNA) where: Base-Base interactions energy: -257.616 where: short stacking energy: -102.037 Base-Backbone interact. energy: -3.047 local terms energy: -117.181177 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -30.747 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -367.887847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.887847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.959192 (E_RNA) where: Base-Base interactions energy: -251.667 where: short stacking energy: -116.500 Base-Backbone interact. energy: -1.001 local terms energy: -115.291407 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -34.605 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: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -366.097691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.097691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.350934 (E_RNA) where: Base-Base interactions energy: -246.745 where: short stacking energy: -117.785 Base-Backbone interact. energy: -0.031 local terms energy: -119.575373 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -354.915084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.915084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.009052 (E_RNA) where: Base-Base interactions energy: -244.034 where: short stacking energy: -103.695 Base-Backbone interact. energy: -0.413 local terms energy: -110.561883 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -33.536 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -341.134891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.134891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.359069 (E_RNA) where: Base-Base interactions energy: -236.563 where: short stacking energy: -108.323 Base-Backbone interact. energy: 0.186 local terms energy: -104.981481 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -31.824 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -345.588664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.588664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.689273 (E_RNA) where: Base-Base interactions energy: -233.740 where: short stacking energy: -98.893 Base-Backbone interact. energy: -0.033 local terms energy: -111.915707 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -37.283 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -338.841343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.841343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.287561 (E_RNA) where: Base-Base interactions energy: -225.837 where: short stacking energy: -99.098 Base-Backbone interact. energy: -0.308 local terms energy: -113.141968 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -34.223 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: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -214.473389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.473389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.637564 (E_RNA) where: Base-Base interactions energy: -150.175 where: short stacking energy: -66.517 Base-Backbone interact. energy: 1.331 local terms energy: -73.793435 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -16.049 Dist. restrs. and SS energy: 8.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -393.428734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.428734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.803320 (E_RNA) where: Base-Base interactions energy: -269.007 where: short stacking energy: -121.859 Base-Backbone interact. energy: -0.277 local terms energy: -124.518960 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -397.358896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.358896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.388682 (E_RNA) where: Base-Base interactions energy: -268.765 where: short stacking energy: -126.749 Base-Backbone interact. energy: -0.755 local terms energy: -127.868949 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -371.155160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.155160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.254981 (E_RNA) where: Base-Base interactions energy: -267.363 where: short stacking energy: -114.483 Base-Backbone interact. energy: 0.785 local terms energy: -104.676838 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -29.321 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -376.837790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.837790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.902409 (E_RNA) where: Base-Base interactions energy: -258.448 where: short stacking energy: -111.085 Base-Backbone interact. energy: -1.689 local terms energy: -116.765373 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -36.602 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: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -368.395921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.395921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.599210 (E_RNA) where: Base-Base interactions energy: -238.549 where: short stacking energy: -108.222 Base-Backbone interact. energy: 0.018 local terms energy: -130.067400 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -349.835194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.835194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.883978 (E_RNA) where: Base-Base interactions energy: -241.913 where: short stacking energy: -107.222 Base-Backbone interact. energy: -0.159 local terms energy: -107.811818 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -33.634 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: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -352.196007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.196007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.557968 (E_RNA) where: Base-Base interactions energy: -237.953 where: short stacking energy: -100.578 Base-Backbone interact. energy: -0.345 local terms energy: -114.260202 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -31.954 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: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -344.621902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.621902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.683080 (E_RNA) where: Base-Base interactions energy: -231.835 where: short stacking energy: -103.635 Base-Backbone interact. energy: -0.258 local terms energy: -112.590794 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -30.194 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -330.615694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.615694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.000562 (E_RNA) where: Base-Base interactions energy: -228.161 where: short stacking energy: -96.313 Base-Backbone interact. energy: -0.023 local terms energy: -102.816738 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -30.670 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -239.215001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.215001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.720864 (E_RNA) where: Base-Base interactions energy: -158.913 where: short stacking energy: -50.395 Base-Backbone interact. energy: -0.091 local terms energy: -80.717097 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -13.713 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -393.586124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.586124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.621469 (E_RNA) where: Base-Base interactions energy: -267.829 where: short stacking energy: -118.474 Base-Backbone interact. energy: -0.070 local terms energy: -125.722249 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -386.564549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.564549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.645382 (E_RNA) where: Base-Base interactions energy: -256.580 where: short stacking energy: -115.661 Base-Backbone interact. energy: -0.349 local terms energy: -129.715539 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -36.191 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: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -382.934567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.934567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.102913 (E_RNA) where: Base-Base interactions energy: -258.611 where: short stacking energy: -118.117 Base-Backbone interact. energy: -0.018 local terms energy: -124.473502 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -377.740630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.740630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.855825 (E_RNA) where: Base-Base interactions energy: -259.820 where: short stacking energy: -119.042 Base-Backbone interact. energy: -0.273 local terms energy: -117.762319 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -370.148260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.148260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.393190 (E_RNA) where: Base-Base interactions energy: -256.253 where: short stacking energy: -114.574 Base-Backbone interact. energy: -0.591 local terms energy: -113.548780 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -36.781 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: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -368.167454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.167454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.435275 (E_RNA) where: Base-Base interactions energy: -252.392 where: short stacking energy: -114.365 Base-Backbone interact. energy: -0.145 local terms energy: -115.898338 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -32.810 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -338.700444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.700444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.729304 (E_RNA) where: Base-Base interactions energy: -233.989 where: short stacking energy: -99.427 Base-Backbone interact. energy: -0.369 local terms energy: -104.371113 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -30.076 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: 53 Temperature: 1.250000 Total energy: -337.114109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.114109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.699396 (E_RNA) where: Base-Base interactions energy: -227.514 where: short stacking energy: -101.586 Base-Backbone interact. energy: -0.066 local terms energy: -110.120141 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -27.304 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -338.557625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.557625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.323923 (E_RNA) where: Base-Base interactions energy: -227.534 where: short stacking energy: -100.390 Base-Backbone interact. energy: -0.003 local terms energy: -111.786514 where: bonds (distance) C4'-P energy: -10.730 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -31.819 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -283.829631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.829631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.042799 (E_RNA) where: Base-Base interactions energy: -201.818 where: short stacking energy: -71.679 Base-Backbone interact. energy: 2.544 local terms energy: -84.769023 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -24.525 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -395.799900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.799900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.878920 (E_RNA) where: Base-Base interactions energy: -265.440 where: short stacking energy: -117.113 Base-Backbone interact. energy: -0.719 local terms energy: -129.720082 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -35.431 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: 54 Temperature: 0.950000 Total energy: -383.616756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.616756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.921519 (E_RNA) where: Base-Base interactions energy: -263.122 where: short stacking energy: -113.671 Base-Backbone interact. energy: -0.392 local terms energy: -120.406858 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -384.334203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.334203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.642010 (E_RNA) where: Base-Base interactions energy: -263.137 where: short stacking energy: -121.691 Base-Backbone interact. energy: -0.003 local terms energy: -121.502130 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -362.301100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.301100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.531031 (E_RNA) where: Base-Base interactions energy: -244.703 where: short stacking energy: -116.866 Base-Backbone interact. energy: -0.742 local terms energy: -117.085509 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -34.119 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: 54 Temperature: 1.100000 Total energy: -358.682602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.682602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.875424 (E_RNA) where: Base-Base interactions energy: -244.440 where: short stacking energy: -108.315 Base-Backbone interact. energy: -0.272 local terms energy: -114.163225 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -32.939 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: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -364.283426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.283426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.504577 (E_RNA) where: Base-Base interactions energy: -257.794 where: short stacking energy: -120.827 Base-Backbone interact. energy: -0.123 local terms energy: -106.588086 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -34.093 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: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -348.454110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.454110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.769162 (E_RNA) where: Base-Base interactions energy: -236.246 where: short stacking energy: -101.364 Base-Backbone interact. energy: -0.428 local terms energy: -112.095784 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -26.721 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -340.855196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.855196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.141589 (E_RNA) where: Base-Base interactions energy: -238.268 where: short stacking energy: -105.698 Base-Backbone interact. energy: -0.050 local terms energy: -102.823407 where: bonds (distance) C4'-P energy: -9.558 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -34.067 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: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -329.948436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.948436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.445076 (E_RNA) where: Base-Base interactions energy: -226.405 where: short stacking energy: -101.070 Base-Backbone interact. energy: -0.007 local terms energy: -104.032876 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -33.232 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: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -322.848731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.848731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.274498 (E_RNA) where: Base-Base interactions energy: -233.722 where: short stacking energy: -109.302 Base-Backbone interact. energy: -0.170 local terms energy: -89.382521 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -11.021 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -29.575 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -379.824268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.824268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.919544 (E_RNA) where: Base-Base interactions energy: -256.094 where: short stacking energy: -111.508 Base-Backbone interact. energy: -0.079 local terms energy: -123.745782 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -387.018120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.018120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.445992 (E_RNA) where: Base-Base interactions energy: -271.319 where: short stacking energy: -119.836 Base-Backbone interact. energy: -0.311 local terms energy: -115.815704 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -32.299 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -379.119437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.119437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.254619 (E_RNA) where: Base-Base interactions energy: -257.042 where: short stacking energy: -114.987 Base-Backbone interact. energy: -0.466 local terms energy: -121.746568 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -383.261570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.261570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.270709 (E_RNA) where: Base-Base interactions energy: -268.964 where: short stacking energy: -120.399 Base-Backbone interact. energy: -0.659 local terms energy: -113.648670 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -37.215 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: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -368.083602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.083602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.260689 (E_RNA) where: Base-Base interactions energy: -243.615 where: short stacking energy: -104.564 Base-Backbone interact. energy: -0.003 local terms energy: -124.642968 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -35.718 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -352.733665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.733665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.827315 (E_RNA) where: Base-Base interactions energy: -235.895 where: short stacking energy: -102.301 Base-Backbone interact. energy: -0.004 local terms energy: -116.927862 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -35.266 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: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -351.465366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.465366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.803315 (E_RNA) where: Base-Base interactions energy: -243.575 where: short stacking energy: -101.385 Base-Backbone interact. energy: -0.053 local terms energy: -108.175247 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -10.577 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -32.696 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: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -346.704920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.704920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.852673 (E_RNA) where: Base-Base interactions energy: -237.839 where: short stacking energy: -101.633 Base-Backbone interact. energy: -0.047 local terms energy: -108.966481 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -35.847 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: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -333.085722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.085722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.149351 (E_RNA) where: Base-Base interactions energy: -233.262 where: short stacking energy: -101.258 Base-Backbone interact. energy: -0.085 local terms energy: -99.802306 where: bonds (distance) C4'-P energy: -10.957 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -32.724 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: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -329.314322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.314322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.647417 (E_RNA) where: Base-Base interactions energy: -225.228 where: short stacking energy: -95.560 Base-Backbone interact. energy: -0.383 local terms energy: -104.036065 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -32.407 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -393.318210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.318210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.420324 (E_RNA) where: Base-Base interactions energy: -265.025 where: short stacking energy: -120.052 Base-Backbone interact. energy: -0.189 local terms energy: -128.206188 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -33.487 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -378.394575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.394575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.628668 (E_RNA) where: Base-Base interactions energy: -255.128 where: short stacking energy: -116.169 Base-Backbone interact. energy: -0.280 local terms energy: -123.220466 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -34.286 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -373.821256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.821256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.355979 (E_RNA) where: Base-Base interactions energy: -254.834 where: short stacking energy: -116.158 Base-Backbone interact. energy: 0.056 local terms energy: -119.577885 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -380.542700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.542700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.875622 (E_RNA) where: Base-Base interactions energy: -261.789 where: short stacking energy: -120.484 Base-Backbone interact. energy: -0.015 local terms energy: -119.070985 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -35.405 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -362.782718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.782718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.910370 (E_RNA) where: Base-Base interactions energy: -254.036 where: short stacking energy: -113.424 Base-Backbone interact. energy: 0.166 local terms energy: -109.040480 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -12.010 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -32.472 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: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -356.051230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.051230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.362746 (E_RNA) where: Base-Base interactions energy: -239.138 where: short stacking energy: -108.729 Base-Backbone interact. energy: -0.049 local terms energy: -117.176174 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -34.877 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: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -342.154286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.154286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.324138 (E_RNA) where: Base-Base interactions energy: -228.725 where: short stacking energy: -99.864 Base-Backbone interact. energy: -0.071 local terms energy: -113.528156 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -31.974 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: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -341.429356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.429356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.636613 (E_RNA) where: Base-Base interactions energy: -231.408 where: short stacking energy: -102.212 Base-Backbone interact. energy: -0.021 local terms energy: -110.207225 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -29.159 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: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -334.834553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.834553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.120556 (E_RNA) where: Base-Base interactions energy: -231.805 where: short stacking energy: -101.360 Base-Backbone interact. energy: -0.889 local terms energy: -102.426284 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -319.521287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.521287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.911904 (E_RNA) where: Base-Base interactions energy: -226.566 where: short stacking energy: -105.592 Base-Backbone interact. energy: -0.501 local terms energy: -92.845532 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -3.997 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -31.468 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: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -401.272847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.272847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.398299 (E_RNA) where: Base-Base interactions energy: -275.662 where: short stacking energy: -117.872 Base-Backbone interact. energy: -0.016 local terms energy: -125.720139 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -35.456 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: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -383.536008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.536008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.690623 (E_RNA) where: Base-Base interactions energy: -262.820 where: short stacking energy: -121.252 Base-Backbone interact. energy: -0.015 local terms energy: -120.855763 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -39.826 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: 57 Temperature: 1.000000 Total energy: -380.539028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.539028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.728760 (E_RNA) where: Base-Base interactions energy: -263.031 where: short stacking energy: -117.237 Base-Backbone interact. energy: -0.006 local terms energy: -117.691976 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -364.054041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.054041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.292430 (E_RNA) where: Base-Base interactions energy: -248.937 where: short stacking energy: -105.000 Base-Backbone interact. energy: -0.092 local terms energy: -115.263362 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -360.262287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.262287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.572335 (E_RNA) where: Base-Base interactions energy: -242.841 where: short stacking energy: -112.472 Base-Backbone interact. energy: -0.181 local terms energy: -117.550003 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -347.889781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.889781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.021792 (E_RNA) where: Base-Base interactions energy: -237.715 where: short stacking energy: -104.885 Base-Backbone interact. energy: -0.301 local terms energy: -110.005067 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -29.730 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -353.336187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.336187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.453420 (E_RNA) where: Base-Base interactions energy: -258.682 where: short stacking energy: -115.134 Base-Backbone interact. energy: -0.762 local terms energy: -94.008543 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -30.785 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: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -332.479849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.479849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.559132 (E_RNA) where: Base-Base interactions energy: -233.139 where: short stacking energy: -100.258 Base-Backbone interact. energy: 1.714 local terms energy: -101.134939 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -29.073 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: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -330.507551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.507551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.027423 (E_RNA) where: Base-Base interactions energy: -227.375 where: short stacking energy: -100.633 Base-Backbone interact. energy: 0.618 local terms energy: -104.270023 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -8.973 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -31.136 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -345.391261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.391261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.535206 (E_RNA) where: Base-Base interactions energy: -236.399 where: short stacking energy: -104.050 Base-Backbone interact. energy: -0.224 local terms energy: -108.911437 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -32.296 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -380.810181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.810181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.018119 (E_RNA) where: Base-Base interactions energy: -260.597 where: short stacking energy: -117.253 Base-Backbone interact. energy: -0.052 local terms energy: -120.369038 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -391.604995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.604995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.665684 (E_RNA) where: Base-Base interactions energy: -260.609 where: short stacking energy: -116.582 Base-Backbone interact. energy: -0.032 local terms energy: -131.024317 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -373.726683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.726683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.065744 (E_RNA) where: Base-Base interactions energy: -252.815 where: short stacking energy: -114.118 Base-Backbone interact. energy: -0.195 local terms energy: -121.056193 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -38.038 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: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -367.145452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.145452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.343708 (E_RNA) where: Base-Base interactions energy: -253.970 where: short stacking energy: -110.181 Base-Backbone interact. energy: 0.444 local terms energy: -113.817698 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -34.998 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -363.597497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.597497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.768689 (E_RNA) where: Base-Base interactions energy: -244.755 where: short stacking energy: -111.841 Base-Backbone interact. energy: -1.782 local terms energy: -117.231184 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -33.408 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: 58 Temperature: 1.150000 Total energy: -360.732417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.732417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.829807 (E_RNA) where: Base-Base interactions energy: -243.955 where: short stacking energy: -113.196 Base-Backbone interact. energy: -0.297 local terms energy: -116.577689 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -33.598 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: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -342.285951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.285951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.436033 (E_RNA) where: Base-Base interactions energy: -236.914 where: short stacking energy: -107.193 Base-Backbone interact. energy: -0.800 local terms energy: -104.721952 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -32.869 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -339.707408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.707408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.818886 (E_RNA) where: Base-Base interactions energy: -241.435 where: short stacking energy: -109.852 Base-Backbone interact. energy: -0.013 local terms energy: -98.370472 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -8.107 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -31.829 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -307.691774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.691774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.219222 (E_RNA) where: Base-Base interactions energy: -212.679 where: short stacking energy: -93.115 Base-Backbone interact. energy: -0.279 local terms energy: -95.261711 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -26.028 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -304.908228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.908228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.305977 (E_RNA) where: Base-Base interactions energy: -208.386 where: short stacking energy: -88.743 Base-Backbone interact. energy: -0.015 local terms energy: -96.905041 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -12.727 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -27.544 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -383.733499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.733499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.852687 (E_RNA) where: Base-Base interactions energy: -271.206 where: short stacking energy: -112.889 Base-Backbone interact. energy: -0.191 local terms energy: -112.454932 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -386.194340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.194340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.358909 (E_RNA) where: Base-Base interactions energy: -263.425 where: short stacking energy: -120.034 Base-Backbone interact. energy: -1.336 local terms energy: -121.597919 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -373.939337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.939337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.950870 (E_RNA) where: Base-Base interactions energy: -262.857 where: short stacking energy: -111.043 Base-Backbone interact. energy: -0.837 local terms energy: -110.257748 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -33.368 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -376.318018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.318018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.432242 (E_RNA) where: Base-Base interactions energy: -256.248 where: short stacking energy: -109.524 Base-Backbone interact. energy: -0.001 local terms energy: -120.182616 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -35.819 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -356.315878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.315878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.537461 (E_RNA) where: Base-Base interactions energy: -235.889 where: short stacking energy: -111.607 Base-Backbone interact. energy: -0.020 local terms energy: -120.628016 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -32.990 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: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -364.116534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.116534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.299924 (E_RNA) where: Base-Base interactions energy: -253.527 where: short stacking energy: -111.637 Base-Backbone interact. energy: -0.702 local terms energy: -110.071654 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -34.193 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: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -359.943431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.943431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.241154 (E_RNA) where: Base-Base interactions energy: -252.017 where: short stacking energy: -106.526 Base-Backbone interact. energy: -0.571 local terms energy: -107.653255 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -32.169 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -331.735513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.735513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.171778 (E_RNA) where: Base-Base interactions energy: -224.523 where: short stacking energy: -101.462 Base-Backbone interact. energy: -0.011 local terms energy: -107.637441 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -33.384 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: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -326.265797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.265797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.338907 (E_RNA) where: Base-Base interactions energy: -223.039 where: short stacking energy: -94.221 Base-Backbone interact. energy: -0.200 local terms energy: -103.100071 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -27.619 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: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -326.199405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.199405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.312849 (E_RNA) where: Base-Base interactions energy: -217.940 where: short stacking energy: -96.947 Base-Backbone interact. energy: -0.001 local terms energy: -108.372617 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -32.851 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: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -389.976214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.976214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.085618 (E_RNA) where: Base-Base interactions energy: -260.036 where: short stacking energy: -122.302 Base-Backbone interact. energy: -0.394 local terms energy: -129.655885 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -39.672 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: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -384.112031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.112031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.475283 (E_RNA) where: Base-Base interactions energy: -259.245 where: short stacking energy: -115.383 Base-Backbone interact. energy: -0.253 local terms energy: -124.977190 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -381.013909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.013909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.104590 (E_RNA) where: Base-Base interactions energy: -264.554 where: short stacking energy: -120.790 Base-Backbone interact. energy: 2.216 local terms energy: -118.766792 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -378.121910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.121910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.165117 (E_RNA) where: Base-Base interactions energy: -263.442 where: short stacking energy: -113.455 Base-Backbone interact. energy: -0.413 local terms energy: -114.309412 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -34.375 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: 60 Temperature: 1.100000 Total energy: -368.123200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.123200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.335857 (E_RNA) where: Base-Base interactions energy: -249.601 where: short stacking energy: -104.724 Base-Backbone interact. energy: 0.250 local terms energy: -118.984428 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -33.711 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: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -344.626349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.626349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.682529 (E_RNA) where: Base-Base interactions energy: -241.728 where: short stacking energy: -105.095 Base-Backbone interact. energy: 0.490 local terms energy: -103.445005 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -30.534 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -351.892779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.892779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.240063 (E_RNA) where: Base-Base interactions energy: -241.531 where: short stacking energy: -97.580 Base-Backbone interact. energy: -0.032 local terms energy: -110.676692 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -31.107 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -333.774990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.774990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.014042 (E_RNA) where: Base-Base interactions energy: -222.690 where: short stacking energy: -99.460 Base-Backbone interact. energy: -0.744 local terms energy: -110.580493 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -26.930 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -307.501677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.501677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.773862 (E_RNA) where: Base-Base interactions energy: -215.617 where: short stacking energy: -91.656 Base-Backbone interact. energy: -1.294 local terms energy: -93.862838 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -20.229 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -333.818033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.818033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.021120 (E_RNA) where: Base-Base interactions energy: -230.168 where: short stacking energy: -104.239 Base-Backbone interact. energy: -1.527 local terms energy: -102.325898 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -26.947 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -393.941457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.941457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.096658 (E_RNA) where: Base-Base interactions energy: -268.220 where: short stacking energy: -121.176 Base-Backbone interact. energy: -0.041 local terms energy: -125.834969 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -37.757 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: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -383.093803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.093803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.383360 (E_RNA) where: Base-Base interactions energy: -260.707 where: short stacking energy: -119.101 Base-Backbone interact. energy: -0.001 local terms energy: -122.675094 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -34.172 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: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -374.030748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.030748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.188129 (E_RNA) where: Base-Base interactions energy: -250.408 where: short stacking energy: -102.602 Base-Backbone interact. energy: -0.388 local terms energy: -123.391704 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -32.990 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -366.713041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.713041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.860730 (E_RNA) where: Base-Base interactions energy: -253.616 where: short stacking energy: -112.013 Base-Backbone interact. energy: 1.392 local terms energy: -114.636591 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -35.523 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: 61 Temperature: 1.100000 Total energy: -361.934005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.934005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.152485 (E_RNA) where: Base-Base interactions energy: -241.326 where: short stacking energy: -113.672 Base-Backbone interact. energy: -0.001 local terms energy: -120.825417 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -359.566661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.566661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.419373 (E_RNA) where: Base-Base interactions energy: -239.171 where: short stacking energy: -106.420 Base-Backbone interact. energy: 3.290 local terms energy: -124.537834 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -34.476 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: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -347.163116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.163116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.499027 (E_RNA) where: Base-Base interactions energy: -241.329 where: short stacking energy: -100.319 Base-Backbone interact. energy: -0.014 local terms energy: -106.156515 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -28.491 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -342.807432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.807432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.036595 (E_RNA) where: Base-Base interactions energy: -241.430 where: short stacking energy: -103.675 Base-Backbone interact. energy: -0.131 local terms energy: -101.475346 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -11.091 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -31.532 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -339.419393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.419393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.524006 (E_RNA) where: Base-Base interactions energy: -229.111 where: short stacking energy: -105.532 Base-Backbone interact. energy: -0.099 local terms energy: -110.313595 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -34.874 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: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -331.499001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.499001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.721870 (E_RNA) where: Base-Base interactions energy: -233.200 where: short stacking energy: -93.496 Base-Backbone interact. energy: -0.055 local terms energy: -98.466406 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -30.060 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -392.640238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.640238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.751644 (E_RNA) where: Base-Base interactions energy: -260.108 where: short stacking energy: -118.814 Base-Backbone interact. energy: -0.007 local terms energy: -132.636375 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -379.012035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.012035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.276988 (E_RNA) where: Base-Base interactions energy: -257.662 where: short stacking energy: -115.576 Base-Backbone interact. energy: -0.007 local terms energy: -121.607545 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -377.227681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.227681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.572330 (E_RNA) where: Base-Base interactions energy: -255.799 where: short stacking energy: -116.889 Base-Backbone interact. energy: -0.001 local terms energy: -121.772955 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -36.596 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: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -370.398749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.398749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.560366 (E_RNA) where: Base-Base interactions energy: -257.219 where: short stacking energy: -118.584 Base-Backbone interact. energy: -0.283 local terms energy: -113.059162 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -362.010515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.010515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.284773 (E_RNA) where: Base-Base interactions energy: -245.519 where: short stacking energy: -109.231 Base-Backbone interact. energy: -0.215 local terms energy: -116.550509 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -32.622 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -366.483403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.483403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.943731 (E_RNA) where: Base-Base interactions energy: -252.142 where: short stacking energy: -117.189 Base-Backbone interact. energy: 1.641 local terms energy: -116.443493 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -353.986896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.986896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.276528 (E_RNA) where: Base-Base interactions energy: -239.096 where: short stacking energy: -105.812 Base-Backbone interact. energy: -0.016 local terms energy: -115.164178 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -32.907 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: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -356.018216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.018216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.204104 (E_RNA) where: Base-Base interactions energy: -236.442 where: short stacking energy: -103.607 Base-Backbone interact. energy: -0.106 local terms energy: -119.656176 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -31.628 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -329.920403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.920403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.440095 (E_RNA) where: Base-Base interactions energy: -229.758 where: short stacking energy: -93.663 Base-Backbone interact. energy: 0.066 local terms energy: -100.747710 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -28.264 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -306.326363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.326363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.801963 (E_RNA) where: Base-Base interactions energy: -207.808 where: short stacking energy: -85.018 Base-Backbone interact. energy: -0.461 local terms energy: -98.533122 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -27.357 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -391.958950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.958950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.117793 (E_RNA) where: Base-Base interactions energy: -260.872 where: short stacking energy: -118.678 Base-Backbone interact. energy: -0.022 local terms energy: -131.224258 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -387.676015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.676015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.985013 (E_RNA) where: Base-Base interactions energy: -265.564 where: short stacking energy: -114.168 Base-Backbone interact. energy: -0.014 local terms energy: -122.406974 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -34.241 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -374.935735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.935735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.221911 (E_RNA) where: Base-Base interactions energy: -251.531 where: short stacking energy: -110.844 Base-Backbone interact. energy: -0.153 local terms energy: -123.537922 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -34.074 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -374.104994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.104994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.228815 (E_RNA) where: Base-Base interactions energy: -256.223 where: short stacking energy: -115.103 Base-Backbone interact. energy: -0.015 local terms energy: -117.990892 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -353.158314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.158314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.679817 (E_RNA) where: Base-Base interactions energy: -237.725 where: short stacking energy: -101.602 Base-Backbone interact. energy: -0.058 local terms energy: -115.896915 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -32.602 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: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -364.112139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.112139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.512295 (E_RNA) where: Base-Base interactions energy: -252.042 where: short stacking energy: -113.260 Base-Backbone interact. energy: -0.219 local terms energy: -112.250680 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -30.313 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -345.504398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.504398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.835312 (E_RNA) where: Base-Base interactions energy: -241.292 where: short stacking energy: -107.209 Base-Backbone interact. energy: -0.052 local terms energy: -104.491269 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -32.766 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -348.363726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.363726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.799782 (E_RNA) where: Base-Base interactions energy: -235.165 where: short stacking energy: -103.326 Base-Backbone interact. energy: -0.006 local terms energy: -113.628426 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -35.601 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: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -326.089744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.089744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.653793 (E_RNA) where: Base-Base interactions energy: -220.859 where: short stacking energy: -94.168 Base-Backbone interact. energy: -0.456 local terms energy: -105.338972 where: bonds (distance) C4'-P energy: -9.423 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -30.855 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -299.871722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.871722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.239262 (E_RNA) where: Base-Base interactions energy: -204.609 where: short stacking energy: -87.908 Base-Backbone interact. energy: 0.760 local terms energy: -96.390201 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -24.967 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -387.551131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.551131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.625205 (E_RNA) where: Base-Base interactions energy: -258.226 where: short stacking energy: -121.020 Base-Backbone interact. energy: -0.285 local terms energy: -129.114557 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -389.380077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.380077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.509074 (E_RNA) where: Base-Base interactions energy: -264.958 where: short stacking energy: -115.611 Base-Backbone interact. energy: 0.310 local terms energy: -124.861232 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -34.307 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: 64 Temperature: 1.000000 Total energy: -384.393697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.393697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.518973 (E_RNA) where: Base-Base interactions energy: -265.316 where: short stacking energy: -123.117 Base-Backbone interact. energy: -1.832 local terms energy: -117.371306 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -36.368 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: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -360.501514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.501514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.694726 (E_RNA) where: Base-Base interactions energy: -243.414 where: short stacking energy: -99.714 Base-Backbone interact. energy: -0.032 local terms energy: -117.248185 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -35.319 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: 64 Temperature: 1.100000 Total energy: -358.593313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.593313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.750444 (E_RNA) where: Base-Base interactions energy: -246.676 where: short stacking energy: -100.912 Base-Backbone interact. energy: -0.290 local terms energy: -111.784302 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -27.188 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: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -360.064912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.064912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.148929 (E_RNA) where: Base-Base interactions energy: -231.752 where: short stacking energy: -101.873 Base-Backbone interact. energy: -0.039 local terms energy: -128.358201 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -35.408 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: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -343.998006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.998006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.153194 (E_RNA) where: Base-Base interactions energy: -233.930 where: short stacking energy: -98.021 Base-Backbone interact. energy: -0.731 local terms energy: -109.492112 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -27.922 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: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -347.618471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.618471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.961487 (E_RNA) where: Base-Base interactions energy: -239.108 where: short stacking energy: -106.154 Base-Backbone interact. energy: -0.594 local terms energy: -108.259398 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -335.717098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.717098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.231802 (E_RNA) where: Base-Base interactions energy: -224.007 where: short stacking energy: -91.949 Base-Backbone interact. energy: -0.007 local terms energy: -112.218485 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -32.193 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -327.148455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.148455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.777629 (E_RNA) where: Base-Base interactions energy: -222.648 where: short stacking energy: -99.820 Base-Backbone interact. energy: -0.055 local terms energy: -105.075066 where: bonds (distance) C4'-P energy: -10.602 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -31.224 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: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -389.386632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.386632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.438081 (E_RNA) where: Base-Base interactions energy: -258.789 where: short stacking energy: -126.534 Base-Backbone interact. energy: -0.047 local terms energy: -130.602211 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -36.293 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: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -388.416506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.416506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.500652 (E_RNA) where: Base-Base interactions energy: -274.593 where: short stacking energy: -119.766 Base-Backbone interact. energy: -1.149 local terms energy: -112.758673 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -31.846 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -383.982858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.982858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.131881 (E_RNA) where: Base-Base interactions energy: -265.386 where: short stacking energy: -122.680 Base-Backbone interact. energy: -0.024 local terms energy: -118.722457 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -370.214802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.214802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.517897 (E_RNA) where: Base-Base interactions energy: -249.487 where: short stacking energy: -110.615 Base-Backbone interact. energy: -1.174 local terms energy: -119.857149 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -36.145 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -365.642659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.642659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.863519 (E_RNA) where: Base-Base interactions energy: -247.438 where: short stacking energy: -110.445 Base-Backbone interact. energy: -0.058 local terms energy: -118.367737 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -337.332977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.332977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.507951 (E_RNA) where: Base-Base interactions energy: -231.348 where: short stacking energy: -99.212 Base-Backbone interact. energy: -0.003 local terms energy: -106.156737 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -30.178 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: 65 Temperature: 1.200000 Total energy: -354.022096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.022096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.238214 (E_RNA) where: Base-Base interactions energy: -235.607 where: short stacking energy: -102.856 Base-Backbone interact. energy: -0.609 local terms energy: -118.021527 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -333.931936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.931936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.237643 (E_RNA) where: Base-Base interactions energy: -230.330 where: short stacking energy: -101.503 Base-Backbone interact. energy: -0.162 local terms energy: -103.745164 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -31.842 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -326.356384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.356384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.979617 (E_RNA) where: Base-Base interactions energy: -221.968 where: short stacking energy: -89.788 Base-Backbone interact. energy: -0.778 local terms energy: -104.233794 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -13.410 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -29.296 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -324.604824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.604824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.908399 (E_RNA) where: Base-Base interactions energy: -233.657 where: short stacking energy: -100.614 Base-Backbone interact. energy: -0.009 local terms energy: -91.242126 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -11.914 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -33.206 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -393.101695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.101695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.213046 (E_RNA) where: Base-Base interactions energy: -263.821 where: short stacking energy: -121.120 Base-Backbone interact. energy: -0.002 local terms energy: -129.389544 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -391.626593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.626593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.426169 (E_RNA) where: Base-Base interactions energy: -266.052 where: short stacking energy: -114.734 Base-Backbone interact. energy: -0.620 local terms energy: -125.753941 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -32.129 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: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -386.421956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.421956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.472611 (E_RNA) where: Base-Base interactions energy: -261.514 where: short stacking energy: -121.866 Base-Backbone interact. energy: -0.248 local terms energy: -124.710428 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -369.032883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.032883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.081318 (E_RNA) where: Base-Base interactions energy: -256.675 where: short stacking energy: -118.181 Base-Backbone interact. energy: -0.050 local terms energy: -112.356218 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -357.839967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.839967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.854029 (E_RNA) where: Base-Base interactions energy: -253.133 where: short stacking energy: -106.125 Base-Backbone interact. energy: 0.926 local terms energy: -105.646306 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -29.066 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -356.429488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.429488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.513929 (E_RNA) where: Base-Base interactions energy: -242.261 where: short stacking energy: -103.675 Base-Backbone interact. energy: 4.976 local terms energy: -119.228464 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -30.400 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: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -335.780907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.780907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.984203 (E_RNA) where: Base-Base interactions energy: -228.374 where: short stacking energy: -104.447 Base-Backbone interact. energy: -0.449 local terms energy: -107.161013 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -32.142 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -331.947449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.947449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.431101 (E_RNA) where: Base-Base interactions energy: -231.326 where: short stacking energy: -103.529 Base-Backbone interact. energy: 0.346 local terms energy: -101.451636 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -28.978 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -328.572830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.572830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.798010 (E_RNA) where: Base-Base interactions energy: -219.129 where: short stacking energy: -100.921 Base-Backbone interact. energy: -0.024 local terms energy: -109.645100 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -328.769497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.769497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.924747 (E_RNA) where: Base-Base interactions energy: -218.760 where: short stacking energy: -97.536 Base-Backbone interact. energy: 0.637 local terms energy: -110.802540 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -32.749 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -396.721468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.721468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.829790 (E_RNA) where: Base-Base interactions energy: -266.772 where: short stacking energy: -128.299 Base-Backbone interact. energy: 1.024 local terms energy: -131.081551 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -36.723 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: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -381.474832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.474832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.899180 (E_RNA) where: Base-Base interactions energy: -255.092 where: short stacking energy: -118.429 Base-Backbone interact. energy: -0.008 local terms energy: -126.799374 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -34.908 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: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -374.528847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.528847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.858276 (E_RNA) where: Base-Base interactions energy: -250.316 where: short stacking energy: -111.203 Base-Backbone interact. energy: -0.001 local terms energy: -124.541548 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -369.921737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.921737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.129185 (E_RNA) where: Base-Base interactions energy: -249.321 where: short stacking energy: -109.738 Base-Backbone interact. energy: -0.001 local terms energy: -120.806964 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -361.927199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.927199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.082709 (E_RNA) where: Base-Base interactions energy: -242.121 where: short stacking energy: -101.809 Base-Backbone interact. energy: -0.465 local terms energy: -119.496406 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -29.099 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -343.551176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.551176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.815752 (E_RNA) where: Base-Base interactions energy: -229.982 where: short stacking energy: -106.612 Base-Backbone interact. energy: -0.008 local terms energy: -113.825468 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -32.334 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: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -347.124824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.124824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.536493 (E_RNA) where: Base-Base interactions energy: -236.230 where: short stacking energy: -99.031 Base-Backbone interact. energy: -0.259 local terms energy: -111.047444 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -31.376 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: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -339.745841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.745841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.235815 (E_RNA) where: Base-Base interactions energy: -240.029 where: short stacking energy: -103.430 Base-Backbone interact. energy: -0.010 local terms energy: -100.197162 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -10.366 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -30.031 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -329.994752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.994752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.629587 (E_RNA) where: Base-Base interactions energy: -225.322 where: short stacking energy: -93.014 Base-Backbone interact. energy: -0.087 local terms energy: -105.220433 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -32.666 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: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -307.417693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.417693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.671085 (E_RNA) where: Base-Base interactions energy: -215.786 where: short stacking energy: -96.581 Base-Backbone interact. energy: -0.077 local terms energy: -91.807732 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -28.066 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -395.246748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.246748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.403949 (E_RNA) where: Base-Base interactions energy: -272.865 where: short stacking energy: -128.955 Base-Backbone interact. energy: 1.274 local terms energy: -123.813138 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -377.796968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.796968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.982721 (E_RNA) where: Base-Base interactions energy: -262.825 where: short stacking energy: -114.657 Base-Backbone interact. energy: -1.266 local terms energy: -113.891343 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -373.016873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.016873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.041703 (E_RNA) where: Base-Base interactions energy: -255.277 where: short stacking energy: -114.649 Base-Backbone interact. energy: -0.049 local terms energy: -117.715712 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -32.139 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: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -367.368480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.368480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.392397 (E_RNA) where: Base-Base interactions energy: -245.425 where: short stacking energy: -108.153 Base-Backbone interact. energy: -0.036 local terms energy: -121.931594 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -31.491 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -370.007301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.007301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.450540 (E_RNA) where: Base-Base interactions energy: -255.779 where: short stacking energy: -116.284 Base-Backbone interact. energy: -0.003 local terms energy: -114.669096 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -35.594 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: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -356.416540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.416540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.170759 (E_RNA) where: Base-Base interactions energy: -243.183 where: short stacking energy: -102.537 Base-Backbone interact. energy: -0.011 local terms energy: -113.976973 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -30.380 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -344.646525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.646525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.835959 (E_RNA) where: Base-Base interactions energy: -231.954 where: short stacking energy: -106.690 Base-Backbone interact. energy: -0.716 local terms energy: -112.166615 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -33.395 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: 68 Temperature: 1.250000 Total energy: -346.137968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.137968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.432018 (E_RNA) where: Base-Base interactions energy: -239.588 where: short stacking energy: -100.883 Base-Backbone interact. energy: -0.111 local terms energy: -106.733688 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -33.083 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -337.309176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.309176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.676115 (E_RNA) where: Base-Base interactions energy: -230.568 where: short stacking energy: -102.178 Base-Backbone interact. energy: -0.133 local terms energy: -106.975101 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -24.888 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: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -317.736835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.736835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.230307 (E_RNA) where: Base-Base interactions energy: -221.527 where: short stacking energy: -99.162 Base-Backbone interact. energy: -0.060 local terms energy: -96.643187 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -30.626 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -402.694582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.694582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.844570 (E_RNA) where: Base-Base interactions energy: -276.411 where: short stacking energy: -113.128 Base-Backbone interact. energy: -0.171 local terms energy: -126.262367 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -34.914 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: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -388.397839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.397839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.598688 (E_RNA) where: Base-Base interactions energy: -272.644 where: short stacking energy: -121.051 Base-Backbone interact. energy: -0.002 local terms energy: -115.953297 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -369.417023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.417023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.023175 (E_RNA) where: Base-Base interactions energy: -252.696 where: short stacking energy: -115.721 Base-Backbone interact. energy: -0.026 local terms energy: -117.300960 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -374.667975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.667975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.858700 (E_RNA) where: Base-Base interactions energy: -257.138 where: short stacking energy: -118.875 Base-Backbone interact. energy: -0.006 local terms energy: -117.714825 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -32.289 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -362.782620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.782620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.802729 (E_RNA) where: Base-Base interactions energy: -247.996 where: short stacking energy: -103.310 Base-Backbone interact. energy: 1.873 local terms energy: -116.679481 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -26.868 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -344.530616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.530616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.998834 (E_RNA) where: Base-Base interactions energy: -235.772 where: short stacking energy: -103.851 Base-Backbone interact. energy: -0.580 local terms energy: -108.647250 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -31.994 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -346.241076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.241076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.511687 (E_RNA) where: Base-Base interactions energy: -236.776 where: short stacking energy: -104.574 Base-Backbone interact. energy: -0.324 local terms energy: -109.411729 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -29.379 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: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -349.914699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.914699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.397158 (E_RNA) where: Base-Base interactions energy: -237.651 where: short stacking energy: -103.404 Base-Backbone interact. energy: -0.206 local terms energy: -112.540516 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -33.091 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: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -322.735942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.735942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.264341 (E_RNA) where: Base-Base interactions energy: -215.715 where: short stacking energy: -90.676 Base-Backbone interact. energy: -0.109 local terms energy: -107.440161 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -27.054 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: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -318.728676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.728676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.082605 (E_RNA) where: Base-Base interactions energy: -218.299 where: short stacking energy: -100.393 Base-Backbone interact. energy: -0.004 local terms energy: -100.779869 where: bonds (distance) C4'-P energy: -12.949 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -30.459 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: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -398.249609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.249609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.687808 (E_RNA) where: Base-Base interactions energy: -266.715 where: short stacking energy: -122.258 Base-Backbone interact. energy: -0.044 local terms energy: -131.929427 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -40.145 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: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -398.702873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.702873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.807535 (E_RNA) where: Base-Base interactions energy: -273.951 where: short stacking energy: -113.162 Base-Backbone interact. energy: 0.277 local terms energy: -125.134028 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -34.695 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -387.122314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.122314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.204997 (E_RNA) where: Base-Base interactions energy: -264.381 where: short stacking energy: -120.302 Base-Backbone interact. energy: -0.355 local terms energy: -122.468402 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -361.374654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.374654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.499519 (E_RNA) where: Base-Base interactions energy: -246.887 where: short stacking energy: -104.086 Base-Backbone interact. energy: -0.520 local terms energy: -114.092452 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -29.240 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -367.975948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.975948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.343845 (E_RNA) where: Base-Base interactions energy: -252.428 where: short stacking energy: -115.380 Base-Backbone interact. energy: -0.621 local terms energy: -115.295496 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -35.016 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -360.179019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.179019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.731310 (E_RNA) where: Base-Base interactions energy: -249.462 where: short stacking energy: -116.096 Base-Backbone interact. energy: -0.814 local terms energy: -110.455250 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -34.191 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -354.776156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.776156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.849079 (E_RNA) where: Base-Base interactions energy: -251.173 where: short stacking energy: -110.551 Base-Backbone interact. energy: -0.088 local terms energy: -103.588375 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -31.093 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -341.101181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.101181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.600216 (E_RNA) where: Base-Base interactions energy: -235.319 where: short stacking energy: -106.133 Base-Backbone interact. energy: 1.504 local terms energy: -107.784465 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -32.734 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -333.240048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.240048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.620645 (E_RNA) where: Base-Base interactions energy: -224.958 where: short stacking energy: -98.651 Base-Backbone interact. energy: -0.153 local terms energy: -108.509661 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -25.765 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -277.695490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.695490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.737360 (E_RNA) where: Base-Base interactions energy: -190.434 where: short stacking energy: -78.091 Base-Backbone interact. energy: 0.577 local terms energy: -90.879803 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -22.343 Dist. restrs. and SS energy: 3.042 (S_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: 71 Temperature: 0.900000 Total energy: -401.026870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.026870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.160222 (E_RNA) where: Base-Base interactions energy: -272.225 where: short stacking energy: -121.438 Base-Backbone interact. energy: -1.596 local terms energy: -127.339703 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -393.914361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.914361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.931200 (E_RNA) where: Base-Base interactions energy: -268.611 where: short stacking energy: -121.831 Base-Backbone interact. energy: -0.230 local terms energy: -125.089785 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -377.671364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.671364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.810677 (E_RNA) where: Base-Base interactions energy: -251.561 where: short stacking energy: -114.922 Base-Backbone interact. energy: -0.313 local terms energy: -125.936784 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -37.839 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: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -371.957337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.957337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.186076 (E_RNA) where: Base-Base interactions energy: -252.559 where: short stacking energy: -112.656 Base-Backbone interact. energy: -1.616 local terms energy: -118.010985 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -35.082 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: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -367.233032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.233032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.387507 (E_RNA) where: Base-Base interactions energy: -249.274 where: short stacking energy: -111.918 Base-Backbone interact. energy: -0.857 local terms energy: -117.256558 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -29.479 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -359.842982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.842982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.000124 (E_RNA) where: Base-Base interactions energy: -241.356 where: short stacking energy: -107.517 Base-Backbone interact. energy: -0.095 local terms energy: -118.549276 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -32.034 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -340.681859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.681859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.051675 (E_RNA) where: Base-Base interactions energy: -250.194 where: short stacking energy: -110.850 Base-Backbone interact. energy: 0.543 local terms energy: -91.401407 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -32.077 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: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -343.984937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.984937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.072547 (E_RNA) where: Base-Base interactions energy: -232.000 where: short stacking energy: -101.870 Base-Backbone interact. energy: -0.582 local terms energy: -111.490814 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -328.374598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.374598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.748137 (E_RNA) where: Base-Base interactions energy: -222.675 where: short stacking energy: -94.121 Base-Backbone interact. energy: -0.113 local terms energy: -105.960223 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -28.748 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: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -290.380982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.380982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.792080 (E_RNA) where: Base-Base interactions energy: -207.521 where: short stacking energy: -81.518 Base-Backbone interact. energy: -0.596 local terms energy: -82.675117 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -21.798 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: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -392.287242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.287242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.307025 (E_RNA) where: Base-Base interactions energy: -271.139 where: short stacking energy: -120.224 Base-Backbone interact. energy: -0.119 local terms energy: -121.049299 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -31.953 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: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -381.651412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.651412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.760476 (E_RNA) where: Base-Base interactions energy: -248.788 where: short stacking energy: -113.139 Base-Backbone interact. energy: 0.121 local terms energy: -133.093788 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -35.968 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: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -389.272281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.272281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.492630 (E_RNA) where: Base-Base interactions energy: -265.529 where: short stacking energy: -122.282 Base-Backbone interact. energy: -0.157 local terms energy: -123.806331 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -35.161 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: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -372.193094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.193094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.268850 (E_RNA) where: Base-Base interactions energy: -245.598 where: short stacking energy: -108.304 Base-Backbone interact. energy: -0.822 local terms energy: -125.848494 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -362.032829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.032829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.065809 (E_RNA) where: Base-Base interactions energy: -252.452 where: short stacking energy: -114.847 Base-Backbone interact. energy: -0.205 local terms energy: -109.408532 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -359.550035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.550035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.615986 (E_RNA) where: Base-Base interactions energy: -244.422 where: short stacking energy: -110.112 Base-Backbone interact. energy: -1.207 local terms energy: -113.987872 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -346.338170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.338170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.439414 (E_RNA) where: Base-Base interactions energy: -226.302 where: short stacking energy: -104.159 Base-Backbone interact. energy: -0.555 local terms energy: -119.582954 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -35.063 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: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -348.707327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.707327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.502457 (E_RNA) where: Base-Base interactions energy: -232.571 where: short stacking energy: -102.152 Base-Backbone interact. energy: -0.217 local terms energy: -116.714322 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -37.241 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: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -332.373426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.373426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.187755 (E_RNA) where: Base-Base interactions energy: -233.855 where: short stacking energy: -105.808 Base-Backbone interact. energy: -0.104 local terms energy: -99.229157 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -31.463 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -324.737972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.737972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.925768 (E_RNA) where: Base-Base interactions energy: -226.384 where: short stacking energy: -97.741 Base-Backbone interact. energy: -0.004 local terms energy: -98.537600 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -30.068 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -387.335371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.335371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.607445 (E_RNA) where: Base-Base interactions energy: -272.529 where: short stacking energy: -117.230 Base-Backbone interact. energy: 0.851 local terms energy: -115.930233 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -28.989 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -384.597785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.597785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.759394 (E_RNA) where: Base-Base interactions energy: -261.077 where: short stacking energy: -118.486 Base-Backbone interact. energy: -0.006 local terms energy: -123.676474 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -387.529064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.529064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.737601 (E_RNA) where: Base-Base interactions energy: -267.185 where: short stacking energy: -113.886 Base-Backbone interact. energy: 1.255 local terms energy: -121.808280 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -34.309 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: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -367.183772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.183772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.027821 (E_RNA) where: Base-Base interactions energy: -250.750 where: short stacking energy: -112.442 Base-Backbone interact. energy: -0.217 local terms energy: -117.060373 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -32.997 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -355.824174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.824174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.106750 (E_RNA) where: Base-Base interactions energy: -237.699 where: short stacking energy: -109.689 Base-Backbone interact. energy: -0.616 local terms energy: -117.791660 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -368.656061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.656061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.976937 (E_RNA) where: Base-Base interactions energy: -251.901 where: short stacking energy: -104.136 Base-Backbone interact. energy: 0.097 local terms energy: -117.172809 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -33.964 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -350.333644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.333644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.624339 (E_RNA) where: Base-Base interactions energy: -231.796 where: short stacking energy: -104.734 Base-Backbone interact. energy: -0.616 local terms energy: -118.211790 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -36.475 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: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -346.485188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.485188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.562958 (E_RNA) where: Base-Base interactions energy: -237.750 where: short stacking energy: -98.733 Base-Backbone interact. energy: -0.006 local terms energy: -108.806822 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -33.364 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: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -336.826316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.826316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.446016 (E_RNA) where: Base-Base interactions energy: -229.170 where: short stacking energy: -98.600 Base-Backbone interact. energy: 0.789 local terms energy: -109.065782 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -31.177 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -331.764880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.764880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.029905 (E_RNA) where: Base-Base interactions energy: -215.316 where: short stacking energy: -94.008 Base-Backbone interact. energy: -1.345 local terms energy: -115.368413 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -29.122 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -396.526794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.526794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.733631 (E_RNA) where: Base-Base interactions energy: -272.685 where: short stacking energy: -111.268 Base-Backbone interact. energy: -0.175 local terms energy: -123.872999 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -33.998 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -387.284071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.284071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.516475 (E_RNA) where: Base-Base interactions energy: -258.966 where: short stacking energy: -118.114 Base-Backbone interact. energy: -0.019 local terms energy: -128.531237 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -379.064689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.064689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.149545 (E_RNA) where: Base-Base interactions energy: -252.409 where: short stacking energy: -120.492 Base-Backbone interact. energy: -0.988 local terms energy: -125.753057 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -34.806 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: 74 Temperature: 1.050000 Total energy: -362.004523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.004523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.560526 (E_RNA) where: Base-Base interactions energy: -237.556 where: short stacking energy: -109.740 Base-Backbone interact. energy: -0.009 local terms energy: -124.995353 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -32.449 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: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -362.375004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.375004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.709438 (E_RNA) where: Base-Base interactions energy: -240.030 where: short stacking energy: -106.471 Base-Backbone interact. energy: -0.111 local terms energy: -122.568613 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -31.330 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -350.920831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.920831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.960113 (E_RNA) where: Base-Base interactions energy: -240.548 where: short stacking energy: -107.532 Base-Backbone interact. energy: -0.107 local terms energy: -110.306000 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -31.000 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -353.327230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.327230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.460529 (E_RNA) where: Base-Base interactions energy: -248.775 where: short stacking energy: -115.371 Base-Backbone interact. energy: 0.857 local terms energy: -105.542606 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -30.650 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: 74 Temperature: 1.250000 Total energy: -340.909457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.909457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.373402 (E_RNA) where: Base-Base interactions energy: -233.964 where: short stacking energy: -98.658 Base-Backbone interact. energy: -0.635 local terms energy: -106.774648 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -30.109 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: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -337.024925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.024925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.441299 (E_RNA) where: Base-Base interactions energy: -241.524 where: short stacking energy: -108.972 Base-Backbone interact. energy: 1.173 local terms energy: -97.089346 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -30.009 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: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -322.880354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.880354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.419131 (E_RNA) where: Base-Base interactions energy: -224.359 where: short stacking energy: -98.075 Base-Backbone interact. energy: -0.039 local terms energy: -99.020640 where: bonds (distance) C4'-P energy: -11.736 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -34.230 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: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -400.374077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.374077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.485579 (E_RNA) where: Base-Base interactions energy: -269.926 where: short stacking energy: -128.076 Base-Backbone interact. energy: -0.287 local terms energy: -130.272076 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -38.606 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: 75 Temperature: 0.950000 Total energy: -386.027388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.027388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.137768 (E_RNA) where: Base-Base interactions energy: -265.250 where: short stacking energy: -118.524 Base-Backbone interact. energy: -0.084 local terms energy: -120.803942 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -35.808 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: 75 Temperature: 1.000000 Total energy: -369.043276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.043276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.129142 (E_RNA) where: Base-Base interactions energy: -256.766 where: short stacking energy: -108.157 Base-Backbone interact. energy: 0.241 local terms energy: -112.604112 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -31.084 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: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -379.986381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.986381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.045973 (E_RNA) where: Base-Base interactions energy: -264.475 where: short stacking energy: -114.886 Base-Backbone interact. energy: -0.168 local terms energy: -115.402842 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -356.222125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.222125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.522766 (E_RNA) where: Base-Base interactions energy: -244.628 where: short stacking energy: -107.413 Base-Backbone interact. energy: 0.293 local terms energy: -112.187926 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -35.589 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: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -352.874778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.874778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.382861 (E_RNA) where: Base-Base interactions energy: -247.528 where: short stacking energy: -108.651 Base-Backbone interact. energy: -0.129 local terms energy: -105.725495 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -28.783 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: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -353.388946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.388946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.780746 (E_RNA) where: Base-Base interactions energy: -237.995 where: short stacking energy: -108.230 Base-Backbone interact. energy: -0.002 local terms energy: -115.784440 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -34.339 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: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -324.585568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.585568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.748735 (E_RNA) where: Base-Base interactions energy: -225.642 where: short stacking energy: -95.368 Base-Backbone interact. energy: -0.574 local terms energy: -98.533097 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -22.330 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -336.259651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.259651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.453123 (E_RNA) where: Base-Base interactions energy: -234.469 where: short stacking energy: -91.312 Base-Backbone interact. energy: -0.073 local terms energy: -101.910810 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -32.497 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: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -331.063299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.063299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.160221 (E_RNA) where: Base-Base interactions energy: -223.305 where: short stacking energy: -101.317 Base-Backbone interact. energy: -0.023 local terms energy: -107.832717 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -405.715047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.715047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.014334 (E_RNA) where: Base-Base interactions energy: -275.524 where: short stacking energy: -127.560 Base-Backbone interact. energy: -0.841 local terms energy: -129.649517 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -35.640 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: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -383.424804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.424804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.743159 (E_RNA) where: Base-Base interactions energy: -265.614 where: short stacking energy: -121.832 Base-Backbone interact. energy: -0.010 local terms energy: -118.119526 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -30.867 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -384.398695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.398695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.533131 (E_RNA) where: Base-Base interactions energy: -263.162 where: short stacking energy: -108.548 Base-Backbone interact. energy: 0.468 local terms energy: -121.838621 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -370.019911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.019911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.471719 (E_RNA) where: Base-Base interactions energy: -253.418 where: short stacking energy: -110.092 Base-Backbone interact. energy: -0.402 local terms energy: -116.651689 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -35.012 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: 76 Temperature: 1.100000 Total energy: -358.943246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.943246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.948540 (E_RNA) where: Base-Base interactions energy: -241.323 where: short stacking energy: -107.172 Base-Backbone interact. energy: -0.105 local terms energy: -117.519989 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -354.264035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.264035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.639436 (E_RNA) where: Base-Base interactions energy: -243.000 where: short stacking energy: -103.474 Base-Backbone interact. energy: -0.091 local terms energy: -111.549093 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -33.243 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: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -337.485862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.485862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.028185 (E_RNA) where: Base-Base interactions energy: -237.374 where: short stacking energy: -108.189 Base-Backbone interact. energy: -0.130 local terms energy: -100.523825 where: bonds (distance) C4'-P energy: -11.855 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -31.532 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -354.150704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.150704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.211495 (E_RNA) where: Base-Base interactions energy: -239.993 where: short stacking energy: -107.373 Base-Backbone interact. energy: -0.004 local terms energy: -114.214750 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -317.785310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.785310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.974173 (E_RNA) where: Base-Base interactions energy: -215.779 where: short stacking energy: -93.082 Base-Backbone interact. energy: -0.404 local terms energy: -101.791645 where: bonds (distance) C4'-P energy: -11.561 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -30.271 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -296.864153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.864153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.625426 (E_RNA) where: Base-Base interactions energy: -204.843 where: short stacking energy: -86.555 Base-Backbone interact. energy: -0.311 local terms energy: -92.471507 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -26.852 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: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -401.095374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.095374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.337438 (E_RNA) where: Base-Base interactions energy: -272.200 where: short stacking energy: -121.367 Base-Backbone interact. energy: -0.031 local terms energy: -129.106104 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -34.781 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: 77 Temperature: 0.950000 Total energy: -377.114908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.114908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.127552 (E_RNA) where: Base-Base interactions energy: -254.989 where: short stacking energy: -107.320 Base-Backbone interact. energy: -0.001 local terms energy: -122.137476 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -37.264 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: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -386.026006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.026006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.126292 (E_RNA) where: Base-Base interactions energy: -260.877 where: short stacking energy: -116.524 Base-Backbone interact. energy: -0.119 local terms energy: -125.130540 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -35.063 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -372.757285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.757285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.846568 (E_RNA) where: Base-Base interactions energy: -258.851 where: short stacking energy: -118.072 Base-Backbone interact. energy: -0.772 local terms energy: -113.223410 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -367.842737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.842737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.874343 (E_RNA) where: Base-Base interactions energy: -247.276 where: short stacking energy: -109.985 Base-Backbone interact. energy: -0.160 local terms energy: -120.438420 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -33.638 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: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -354.573678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.573678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.691805 (E_RNA) where: Base-Base interactions energy: -242.154 where: short stacking energy: -110.105 Base-Backbone interact. energy: -0.045 local terms energy: -112.493503 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -33.749 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: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -348.538445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.538445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.792845 (E_RNA) where: Base-Base interactions energy: -237.064 where: short stacking energy: -108.767 Base-Backbone interact. energy: -0.607 local terms energy: -111.121805 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -349.586884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.586884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.810122 (E_RNA) where: Base-Base interactions energy: -238.026 where: short stacking energy: -99.537 Base-Backbone interact. energy: 0.058 local terms energy: -111.842244 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -32.945 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -309.012587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.012587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.998295 (E_RNA) where: Base-Base interactions energy: -210.640 where: short stacking energy: -82.912 Base-Backbone interact. energy: -0.026 local terms energy: -99.333126 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -29.866 Dist. restrs. and SS energy: 0.986 (S_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: 77 Temperature: 1.350000 Total energy: -320.729246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.729246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.940488 (E_RNA) where: Base-Base interactions energy: -221.065 where: short stacking energy: -92.987 Base-Backbone interact. energy: -0.301 local terms energy: -99.574380 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -28.601 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -391.685530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.685530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.765430 (E_RNA) where: Base-Base interactions energy: -264.147 where: short stacking energy: -114.735 Base-Backbone interact. energy: -1.080 local terms energy: -126.539276 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -388.679659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.679659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.964894 (E_RNA) where: Base-Base interactions energy: -262.786 where: short stacking energy: -119.587 Base-Backbone interact. energy: -0.694 local terms energy: -125.484077 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -37.004 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: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -376.538802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.538802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.547306 (E_RNA) where: Base-Base interactions energy: -254.639 where: short stacking energy: -116.031 Base-Backbone interact. energy: -0.655 local terms energy: -121.253368 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -368.239501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.239501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.390648 (E_RNA) where: Base-Base interactions energy: -247.374 where: short stacking energy: -114.062 Base-Backbone interact. energy: -0.051 local terms energy: -120.965475 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -35.532 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -372.662098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.662098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.041852 (E_RNA) where: Base-Base interactions energy: -247.041 where: short stacking energy: -111.916 Base-Backbone interact. energy: -0.676 local terms energy: -125.324934 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -355.641290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.641290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.849647 (E_RNA) where: Base-Base interactions energy: -243.018 where: short stacking energy: -105.170 Base-Backbone interact. energy: -0.197 local terms energy: -112.635435 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -31.134 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: 78 Temperature: 1.200000 Total energy: -345.063684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.063684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.302503 (E_RNA) where: Base-Base interactions energy: -239.158 where: short stacking energy: -103.446 Base-Backbone interact. energy: -0.680 local terms energy: -105.464164 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -31.130 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -330.479756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.479756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.065682 (E_RNA) where: Base-Base interactions energy: -232.058 where: short stacking energy: -98.234 Base-Backbone interact. energy: -0.436 local terms energy: -98.571440 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -26.746 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -330.952024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.952024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.209414 (E_RNA) where: Base-Base interactions energy: -225.263 where: short stacking energy: -101.403 Base-Backbone interact. energy: -1.159 local terms energy: -104.787899 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -31.144 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -328.254668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.254668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.576851 (E_RNA) where: Base-Base interactions energy: -220.656 where: short stacking energy: -95.993 Base-Backbone interact. energy: -0.005 local terms energy: -107.916553 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -30.867 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -391.202275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.202275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.246520 (E_RNA) where: Base-Base interactions energy: -263.051 where: short stacking energy: -124.577 Base-Backbone interact. energy: -0.459 local terms energy: -127.735789 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -386.669472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.669472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.874196 (E_RNA) where: Base-Base interactions energy: -262.890 where: short stacking energy: -123.163 Base-Backbone interact. energy: -0.023 local terms energy: -123.961145 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -378.132091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.132091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.166857 (E_RNA) where: Base-Base interactions energy: -254.390 where: short stacking energy: -109.021 Base-Backbone interact. energy: -0.006 local terms energy: -123.770935 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -34.972 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -366.356066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.356066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.467142 (E_RNA) where: Base-Base interactions energy: -243.119 where: short stacking energy: -107.258 Base-Backbone interact. energy: 0.038 local terms energy: -123.385589 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -32.583 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -374.489923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.489923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.851155 (E_RNA) where: Base-Base interactions energy: -248.580 where: short stacking energy: -111.252 Base-Backbone interact. energy: -0.072 local terms energy: -126.199574 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -39.954 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: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -358.156597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.156597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.266215 (E_RNA) where: Base-Base interactions energy: -243.212 where: short stacking energy: -107.780 Base-Backbone interact. energy: -0.236 local terms energy: -114.818254 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -347.991860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.991860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.036613 (E_RNA) where: Base-Base interactions energy: -235.408 where: short stacking energy: -103.898 Base-Backbone interact. energy: -0.048 local terms energy: -112.580170 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -30.963 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: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -334.047441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.047441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.240307 (E_RNA) where: Base-Base interactions energy: -216.815 where: short stacking energy: -95.539 Base-Backbone interact. energy: -0.248 local terms energy: -117.177932 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -328.712642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.712642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.936663 (E_RNA) where: Base-Base interactions energy: -227.190 where: short stacking energy: -94.223 Base-Backbone interact. energy: -0.060 local terms energy: -101.686817 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -26.009 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: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -325.203540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.203540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.950076 (E_RNA) where: Base-Base interactions energy: -227.303 where: short stacking energy: -100.122 Base-Backbone interact. energy: -0.426 local terms energy: -98.220679 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -29.986 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: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -390.390815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.390815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.457886 (E_RNA) where: Base-Base interactions energy: -263.290 where: short stacking energy: -119.906 Base-Backbone interact. energy: -0.849 local terms energy: -126.318961 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -37.706 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: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -388.289099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.289099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.482903 (E_RNA) where: Base-Base interactions energy: -265.273 where: short stacking energy: -118.768 Base-Backbone interact. energy: -0.051 local terms energy: -123.159079 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -39.118 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: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -374.997949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.997949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.033479 (E_RNA) where: Base-Base interactions energy: -266.683 where: short stacking energy: -108.701 Base-Backbone interact. energy: -0.376 local terms energy: -107.974643 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -33.583 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: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -368.458197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.458197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.599720 (E_RNA) where: Base-Base interactions energy: -251.891 where: short stacking energy: -114.460 Base-Backbone interact. energy: 1.578 local terms energy: -118.286579 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -34.276 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: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -353.874135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.874135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.167893 (E_RNA) where: Base-Base interactions energy: -235.403 where: short stacking energy: -100.813 Base-Backbone interact. energy: -0.145 local terms energy: -118.620138 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -31.231 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: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -351.828635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.828635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.158065 (E_RNA) where: Base-Base interactions energy: -230.961 where: short stacking energy: -106.517 Base-Backbone interact. energy: -0.821 local terms energy: -120.375949 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -32.862 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -340.656619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.656619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.744146 (E_RNA) where: Base-Base interactions energy: -232.911 where: short stacking energy: -105.180 Base-Backbone interact. energy: -0.395 local terms energy: -107.437898 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -32.853 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: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -340.025732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.025732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.534166 (E_RNA) where: Base-Base interactions energy: -231.099 where: short stacking energy: -110.289 Base-Backbone interact. energy: -0.897 local terms energy: -108.538476 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -31.571 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -326.473258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.473258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.702974 (E_RNA) where: Base-Base interactions energy: -221.088 where: short stacking energy: -95.849 Base-Backbone interact. energy: -0.699 local terms energy: -104.915972 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -33.267 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -310.615159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.615159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.435362 (E_RNA) where: Base-Base interactions energy: -210.657 where: short stacking energy: -95.309 Base-Backbone interact. energy: -0.233 local terms energy: -100.546117 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -28.584 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: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -386.871093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.871093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.015049 (E_RNA) where: Base-Base interactions energy: -259.935 where: short stacking energy: -123.048 Base-Backbone interact. energy: -0.402 local terms energy: -126.678388 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -34.062 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -385.849146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.849146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.939708 (E_RNA) where: Base-Base interactions energy: -259.909 where: short stacking energy: -115.913 Base-Backbone interact. energy: -0.506 local terms energy: -125.524718 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -388.866344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.866344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.935386 (E_RNA) where: Base-Base interactions energy: -260.201 where: short stacking energy: -118.189 Base-Backbone interact. energy: -0.727 local terms energy: -128.006872 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -370.592890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.592890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.644903 (E_RNA) where: Base-Base interactions energy: -250.107 where: short stacking energy: -105.460 Base-Backbone interact. energy: -0.001 local terms energy: -120.537310 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -33.750 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: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -372.339689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.339689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.560050 (E_RNA) where: Base-Base interactions energy: -254.796 where: short stacking energy: -114.897 Base-Backbone interact. energy: 0.453 local terms energy: -118.217344 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -360.485382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.485382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.705976 (E_RNA) where: Base-Base interactions energy: -243.333 where: short stacking energy: -108.835 Base-Backbone interact. energy: -0.043 local terms energy: -117.330090 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -34.804 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: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -351.328955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.328955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.519274 (E_RNA) where: Base-Base interactions energy: -232.917 where: short stacking energy: -98.504 Base-Backbone interact. energy: -0.217 local terms energy: -118.384571 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -30.952 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -339.791926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.791926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.964501 (E_RNA) where: Base-Base interactions energy: -236.466 where: short stacking energy: -103.899 Base-Backbone interact. energy: -0.015 local terms energy: -103.483701 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -29.901 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -327.262031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.262031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.242317 (E_RNA) where: Base-Base interactions energy: -229.186 where: short stacking energy: -97.663 Base-Backbone interact. energy: 1.291 local terms energy: -100.347032 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -28.006 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -331.194757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.194757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.316791 (E_RNA) where: Base-Base interactions energy: -224.192 where: short stacking energy: -100.687 Base-Backbone interact. energy: 0.060 local terms energy: -107.184863 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -398.336705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.336705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.501685 (E_RNA) where: Base-Base interactions energy: -274.886 where: short stacking energy: -124.536 Base-Backbone interact. energy: -0.596 local terms energy: -123.019421 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -395.812137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.812137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.060314 (E_RNA) where: Base-Base interactions energy: -263.888 where: short stacking energy: -121.450 Base-Backbone interact. energy: -0.005 local terms energy: -132.167392 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -38.340 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: 82 Temperature: 1.000000 Total energy: -381.839176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.839176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.940954 (E_RNA) where: Base-Base interactions energy: -267.879 where: short stacking energy: -116.857 Base-Backbone interact. energy: -0.001 local terms energy: -114.060825 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -35.811 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: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -373.137717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.137717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.321146 (E_RNA) where: Base-Base interactions energy: -254.574 where: short stacking energy: -112.436 Base-Backbone interact. energy: -0.013 local terms energy: -118.734245 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -34.915 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: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -362.511383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.511383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.641850 (E_RNA) where: Base-Base interactions energy: -240.313 where: short stacking energy: -102.717 Base-Backbone interact. energy: -0.936 local terms energy: -121.392958 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -36.276 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: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -359.922247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.922247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.179420 (E_RNA) where: Base-Base interactions energy: -240.322 where: short stacking energy: -111.744 Base-Backbone interact. energy: -0.001 local terms energy: -119.856944 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -34.116 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: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -357.042533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.042533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.374025 (E_RNA) where: Base-Base interactions energy: -247.165 where: short stacking energy: -108.223 Base-Backbone interact. energy: -0.468 local terms energy: -109.741601 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -31.844 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -337.621135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.621135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.116670 (E_RNA) where: Base-Base interactions energy: -230.125 where: short stacking energy: -100.044 Base-Backbone interact. energy: 0.522 local terms energy: -108.513649 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -339.726364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.726364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.338371 (E_RNA) where: Base-Base interactions energy: -230.789 where: short stacking energy: -113.527 Base-Backbone interact. energy: -0.093 local terms energy: -109.456784 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -33.956 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -320.603961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.603961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.051824 (E_RNA) where: Base-Base interactions energy: -224.965 where: short stacking energy: -103.647 Base-Backbone interact. energy: -0.531 local terms energy: -96.556459 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -24.980 Dist. restrs. and SS energy: 1.448 (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: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -385.709950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.709950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.758309 (E_RNA) where: Base-Base interactions energy: -259.847 where: short stacking energy: -119.996 Base-Backbone interact. energy: -1.420 local terms energy: -124.491806 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -37.043 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: 83 Temperature: 0.950000 Total energy: -385.153007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.153007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.555217 (E_RNA) where: Base-Base interactions energy: -256.579 where: short stacking energy: -111.260 Base-Backbone interact. energy: -0.002 local terms energy: -128.974265 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -380.443349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.443349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.665046 (E_RNA) where: Base-Base interactions energy: -263.359 where: short stacking energy: -118.490 Base-Backbone interact. energy: -0.032 local terms energy: -117.273680 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -37.857 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: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -367.285332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.285332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.535474 (E_RNA) where: Base-Base interactions energy: -251.199 where: short stacking energy: -105.381 Base-Backbone interact. energy: -0.494 local terms energy: -115.842162 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -28.957 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -358.261136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.261136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.459791 (E_RNA) where: Base-Base interactions energy: -247.380 where: short stacking energy: -103.895 Base-Backbone interact. energy: -0.535 local terms energy: -110.545199 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -30.493 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: 83 Temperature: 1.150000 Total energy: -365.490474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.490474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.522950 (E_RNA) where: Base-Base interactions energy: -250.601 where: short stacking energy: -119.749 Base-Backbone interact. energy: -0.122 local terms energy: -114.800100 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -34.824 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: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -337.187600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.187600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.861346 (E_RNA) where: Base-Base interactions energy: -230.687 where: short stacking energy: -95.307 Base-Backbone interact. energy: -0.032 local terms energy: -107.141992 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -31.612 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -342.303373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.303373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.328317 (E_RNA) where: Base-Base interactions energy: -232.895 where: short stacking energy: -96.038 Base-Backbone interact. energy: -0.002 local terms energy: -109.431344 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -31.039 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: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -346.009685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.009685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.321450 (E_RNA) where: Base-Base interactions energy: -238.780 where: short stacking energy: -102.145 Base-Backbone interact. energy: -0.001 local terms energy: -107.539747 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -32.668 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: 83 Temperature: 1.350000 Total energy: -336.930472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.930472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.008563 (E_RNA) where: Base-Base interactions energy: -241.056 where: short stacking energy: -104.118 Base-Backbone interact. energy: -0.354 local terms energy: -95.598312 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -30.065 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -397.158030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.158030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.288958 (E_RNA) where: Base-Base interactions energy: -271.079 where: short stacking energy: -123.809 Base-Backbone interact. energy: -0.591 local terms energy: -125.619370 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -374.881806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.881806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.051583 (E_RNA) where: Base-Base interactions energy: -257.774 where: short stacking energy: -114.737 Base-Backbone interact. energy: 2.010 local terms energy: -119.287169 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -30.987 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: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -382.929665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.929665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.172457 (E_RNA) where: Base-Base interactions energy: -269.887 where: short stacking energy: -121.147 Base-Backbone interact. energy: 0.469 local terms energy: -113.754375 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -33.484 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -371.748721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.748721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.917877 (E_RNA) where: Base-Base interactions energy: -250.927 where: short stacking energy: -108.345 Base-Backbone interact. energy: -0.190 local terms energy: -120.800458 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -34.274 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -366.483489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.483489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.099217 (E_RNA) where: Base-Base interactions energy: -256.289 where: short stacking energy: -112.250 Base-Backbone interact. energy: -0.664 local terms energy: -110.146126 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -354.743295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.743295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.868473 (E_RNA) where: Base-Base interactions energy: -249.085 where: short stacking energy: -109.156 Base-Backbone interact. energy: -0.049 local terms energy: -105.734247 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -13.599 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -350.844250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.844250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.077536 (E_RNA) where: Base-Base interactions energy: -233.317 where: short stacking energy: -102.889 Base-Backbone interact. energy: -0.060 local terms energy: -117.701273 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -30.110 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: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -329.902535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.902535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.040444 (E_RNA) where: Base-Base interactions energy: -223.507 where: short stacking energy: -96.753 Base-Backbone interact. energy: -0.106 local terms energy: -106.427624 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -32.167 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -330.325738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.325738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.590549 (E_RNA) where: Base-Base interactions energy: -216.844 where: short stacking energy: -96.292 Base-Backbone interact. energy: 1.305 local terms energy: -115.052122 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -32.372 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -333.029298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.029298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.486460 (E_RNA) where: Base-Base interactions energy: -230.785 where: short stacking energy: -102.407 Base-Backbone interact. energy: -0.223 local terms energy: -102.478889 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -28.269 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: 85 Temperature: 0.900000 Total energy: -392.864117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.864117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.065151 (E_RNA) where: Base-Base interactions energy: -265.198 where: short stacking energy: -115.582 Base-Backbone interact. energy: -0.072 local terms energy: -127.795594 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -373.257382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.257382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.812203 (E_RNA) where: Base-Base interactions energy: -250.642 where: short stacking energy: -106.389 Base-Backbone interact. energy: -0.177 local terms energy: -122.992690 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -33.924 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: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -376.510576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.510576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.543144 (E_RNA) where: Base-Base interactions energy: -257.219 where: short stacking energy: -110.581 Base-Backbone interact. energy: -0.601 local terms energy: -118.723438 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -30.287 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: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -363.152801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.152801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.307052 (E_RNA) where: Base-Base interactions energy: -257.519 where: short stacking energy: -119.197 Base-Backbone interact. energy: -0.002 local terms energy: -105.785701 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -33.101 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -372.922465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.922465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.278644 (E_RNA) where: Base-Base interactions energy: -255.823 where: short stacking energy: -116.422 Base-Backbone interact. energy: -0.299 local terms energy: -117.156873 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -30.676 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: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -352.553339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.553339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.608764 (E_RNA) where: Base-Base interactions energy: -236.318 where: short stacking energy: -106.918 Base-Backbone interact. energy: -0.580 local terms energy: -115.710291 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -36.727 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: 85 Temperature: 1.200000 Total energy: -346.113826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.113826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.240806 (E_RNA) where: Base-Base interactions energy: -245.560 where: short stacking energy: -110.692 Base-Backbone interact. energy: -0.064 local terms energy: -100.616302 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -11.311 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -30.330 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: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -337.417385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.417385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.185768 (E_RNA) where: Base-Base interactions energy: -219.161 where: short stacking energy: -97.177 Base-Backbone interact. energy: -0.224 local terms energy: -118.800458 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -32.706 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -344.194602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.194602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.232839 (E_RNA) where: Base-Base interactions energy: -231.310 where: short stacking energy: -101.912 Base-Backbone interact. energy: -0.819 local terms energy: -112.104122 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -31.694 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -331.685409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.685409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.121798 (E_RNA) where: Base-Base interactions energy: -224.281 where: short stacking energy: -100.043 Base-Backbone interact. energy: -0.352 local terms energy: -107.488442 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -30.118 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: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -397.559254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.559254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.568407 (E_RNA) where: Base-Base interactions energy: -269.524 where: short stacking energy: -121.727 Base-Backbone interact. energy: -1.197 local terms energy: -126.847400 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -385.825846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.825846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.896694 (E_RNA) where: Base-Base interactions energy: -263.280 where: short stacking energy: -119.989 Base-Backbone interact. energy: -0.057 local terms energy: -122.559575 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -34.682 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: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -380.247086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.247086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.405649 (E_RNA) where: Base-Base interactions energy: -256.496 where: short stacking energy: -114.093 Base-Backbone interact. energy: -0.015 local terms energy: -123.894803 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -35.017 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -374.585779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.585779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.971149 (E_RNA) where: Base-Base interactions energy: -251.737 where: short stacking energy: -114.531 Base-Backbone interact. energy: -0.022 local terms energy: -123.212682 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -30.787 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -365.676636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.676636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.771746 (E_RNA) where: Base-Base interactions energy: -246.603 where: short stacking energy: -105.591 Base-Backbone interact. energy: -0.331 local terms energy: -118.837341 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -32.555 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: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -367.972410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.972410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.130148 (E_RNA) where: Base-Base interactions energy: -249.505 where: short stacking energy: -109.865 Base-Backbone interact. energy: -0.001 local terms energy: -118.623771 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -33.105 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: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -360.643401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.643401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.894477 (E_RNA) where: Base-Base interactions energy: -254.516 where: short stacking energy: -115.553 Base-Backbone interact. energy: -0.450 local terms energy: -105.928000 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -34.991 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: 86 Temperature: 1.250000 Total energy: -359.905658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.905658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.212497 (E_RNA) where: Base-Base interactions energy: -253.154 where: short stacking energy: -121.898 Base-Backbone interact. energy: -0.418 local terms energy: -106.639700 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -9.836 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -37.620 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: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -331.952883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.952883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.807792 (E_RNA) where: Base-Base interactions energy: -229.032 where: short stacking energy: -95.154 Base-Backbone interact. energy: -0.004 local terms energy: -103.772094 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -30.497 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -317.693358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.693358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.383896 (E_RNA) where: Base-Base interactions energy: -216.922 where: short stacking energy: -92.905 Base-Backbone interact. energy: -0.419 local terms energy: -101.042877 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -28.629 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -389.506121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.506121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.589463 (E_RNA) where: Base-Base interactions energy: -255.322 where: short stacking energy: -124.119 Base-Backbone interact. energy: -0.002 local terms energy: -134.265416 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -40.237 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: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -393.708571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.708571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.004000 (E_RNA) where: Base-Base interactions energy: -268.845 where: short stacking energy: -126.827 Base-Backbone interact. energy: -0.001 local terms energy: -125.157581 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -375.227899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.227899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.293561 (E_RNA) where: Base-Base interactions energy: -247.421 where: short stacking energy: -108.020 Base-Backbone interact. energy: -0.002 local terms energy: -127.870935 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -36.624 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: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -381.054399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.054399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.199995 (E_RNA) where: Base-Base interactions energy: -263.780 where: short stacking energy: -122.398 Base-Backbone interact. energy: 0.114 local terms energy: -117.533803 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -33.237 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: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -363.801400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.801400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.097910 (E_RNA) where: Base-Base interactions energy: -246.790 where: short stacking energy: -110.511 Base-Backbone interact. energy: -0.130 local terms energy: -117.177934 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -35.067 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: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -355.799259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.799259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.843976 (E_RNA) where: Base-Base interactions energy: -238.033 where: short stacking energy: -105.918 Base-Backbone interact. energy: -0.247 local terms energy: -117.563746 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -352.224901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.224901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.344164 (E_RNA) where: Base-Base interactions energy: -245.298 where: short stacking energy: -112.106 Base-Backbone interact. energy: 1.285 local terms energy: -108.331209 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -28.406 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: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -341.385718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.385718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.718834 (E_RNA) where: Base-Base interactions energy: -234.776 where: short stacking energy: -102.684 Base-Backbone interact. energy: -0.036 local terms energy: -106.907598 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -31.796 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -340.485046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.485046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.626532 (E_RNA) where: Base-Base interactions energy: -232.277 where: short stacking energy: -100.052 Base-Backbone interact. energy: 0.381 local terms energy: -108.729997 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -33.027 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: 87 Temperature: 1.350000 Total energy: -330.662642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.662642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.302283 (E_RNA) where: Base-Base interactions energy: -222.547 where: short stacking energy: -94.397 Base-Backbone interact. energy: -0.214 local terms energy: -108.540683 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -29.606 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -396.087232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.087232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.764630 (E_RNA) where: Base-Base interactions energy: -266.234 where: short stacking energy: -122.606 Base-Backbone interact. energy: -0.696 local terms energy: -129.834310 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -380.370394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.370394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.878780 (E_RNA) where: Base-Base interactions energy: -259.332 where: short stacking energy: -117.702 Base-Backbone interact. energy: 0.776 local terms energy: -122.323195 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -37.944 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: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -384.388964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.388964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.743929 (E_RNA) where: Base-Base interactions energy: -260.950 where: short stacking energy: -124.492 Base-Backbone interact. energy: -0.126 local terms energy: -123.667336 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -38.523 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: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -377.377492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.377492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.630777 (E_RNA) where: Base-Base interactions energy: -257.212 where: short stacking energy: -116.081 Base-Backbone interact. energy: -0.719 local terms energy: -119.700187 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -34.123 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -362.818980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.818980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.870930 (E_RNA) where: Base-Base interactions energy: -244.977 where: short stacking energy: -107.168 Base-Backbone interact. energy: -0.057 local terms energy: -117.836761 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -363.883325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.883325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.090997 (E_RNA) where: Base-Base interactions energy: -251.046 where: short stacking energy: -110.735 Base-Backbone interact. energy: -0.346 local terms energy: -112.699275 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -31.896 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: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -346.449536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.449536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.612198 (E_RNA) where: Base-Base interactions energy: -248.916 where: short stacking energy: -108.217 Base-Backbone interact. energy: -0.036 local terms energy: -97.660034 where: bonds (distance) C4'-P energy: -12.340 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -29.294 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -338.393877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.393877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.493044 (E_RNA) where: Base-Base interactions energy: -224.290 where: short stacking energy: -100.048 Base-Backbone interact. energy: -0.475 local terms energy: -113.728402 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -32.828 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: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -321.233391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.233391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.611662 (E_RNA) where: Base-Base interactions energy: -223.756 where: short stacking energy: -92.789 Base-Backbone interact. energy: -0.670 local terms energy: -97.185323 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -28.573 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -325.041804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.041804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.266784 (E_RNA) where: Base-Base interactions energy: -224.167 where: short stacking energy: -92.140 Base-Backbone interact. energy: -0.005 local terms energy: -101.094753 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -32.367 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -397.674783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.674783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.862864 (E_RNA) where: Base-Base interactions energy: -270.910 where: short stacking energy: -120.084 Base-Backbone interact. energy: -0.641 local terms energy: -126.312128 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -37.884 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: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -386.298620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.298620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.453459 (E_RNA) where: Base-Base interactions energy: -254.913 where: short stacking energy: -118.762 Base-Backbone interact. energy: -0.416 local terms energy: -131.124655 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -38.093 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: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -369.225854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.225854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.535387 (E_RNA) where: Base-Base interactions energy: -248.538 where: short stacking energy: -108.082 Base-Backbone interact. energy: -0.364 local terms energy: -120.633733 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -32.681 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -386.766142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.766142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.009848 (E_RNA) where: Base-Base interactions energy: -262.489 where: short stacking energy: -115.389 Base-Backbone interact. energy: -0.036 local terms energy: -124.484259 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -36.344 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: 89 Temperature: 1.100000 Total energy: -367.157761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.157761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.455506 (E_RNA) where: Base-Base interactions energy: -252.693 where: short stacking energy: -114.493 Base-Backbone interact. energy: -0.290 local terms energy: -114.472310 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -34.816 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: 89 Temperature: 1.150000 Total energy: -344.207901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.207901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.304676 (E_RNA) where: Base-Base interactions energy: -239.396 where: short stacking energy: -107.234 Base-Backbone interact. energy: -0.052 local terms energy: -104.856542 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -33.886 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: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -349.390660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.390660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.479757 (E_RNA) where: Base-Base interactions energy: -242.546 where: short stacking energy: -107.156 Base-Backbone interact. energy: -0.016 local terms energy: -106.917480 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -330.782982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.782982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.924622 (E_RNA) where: Base-Base interactions energy: -226.124 where: short stacking energy: -94.396 Base-Backbone interact. energy: -0.646 local terms energy: -104.155168 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -29.352 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -333.694707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.694707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.865434 (E_RNA) where: Base-Base interactions energy: -231.198 where: short stacking energy: -98.930 Base-Backbone interact. energy: -0.186 local terms energy: -102.480967 where: bonds (distance) C4'-P energy: -11.996 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -31.164 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -327.716356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.716356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.225293 (E_RNA) where: Base-Base interactions energy: -228.500 where: short stacking energy: -100.962 Base-Backbone interact. energy: -0.424 local terms energy: -99.301158 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -30.465 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -385.588084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.588084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.848204 (E_RNA) where: Base-Base interactions energy: -253.812 where: short stacking energy: -112.646 Base-Backbone interact. energy: -0.107 local terms energy: -131.929456 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -381.754615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.754615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.104816 (E_RNA) where: Base-Base interactions energy: -258.616 where: short stacking energy: -120.214 Base-Backbone interact. energy: -0.008 local terms energy: -123.480199 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -387.883764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.883764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.132683 (E_RNA) where: Base-Base interactions energy: -261.611 where: short stacking energy: -122.002 Base-Backbone interact. energy: -0.049 local terms energy: -126.473004 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -37.423 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: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -373.521024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.521024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.729711 (E_RNA) where: Base-Base interactions energy: -255.107 where: short stacking energy: -110.601 Base-Backbone interact. energy: -0.079 local terms energy: -118.543921 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -33.864 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: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -364.117054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.117054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.713519 (E_RNA) where: Base-Base interactions energy: -248.739 where: short stacking energy: -110.879 Base-Backbone interact. energy: -1.257 local terms energy: -114.717340 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -31.865 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: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -366.008152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.008152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.205036 (E_RNA) where: Base-Base interactions energy: -249.887 where: short stacking energy: -114.977 Base-Backbone interact. energy: -1.697 local terms energy: -114.621873 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -344.611977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.611977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.093740 (E_RNA) where: Base-Base interactions energy: -233.606 where: short stacking energy: -105.351 Base-Backbone interact. energy: -0.383 local terms energy: -111.105036 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -34.960 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: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -321.489475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.489475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.644721 (E_RNA) where: Base-Base interactions energy: -235.048 where: short stacking energy: -98.358 Base-Backbone interact. energy: -0.460 local terms energy: -86.137109 where: bonds (distance) C4'-P energy: -8.648 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -28.601 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: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -323.032302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.032302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.137318 (E_RNA) where: Base-Base interactions energy: -216.196 where: short stacking energy: -87.523 Base-Backbone interact. energy: -0.957 local terms energy: -105.984057 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -26.786 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: 90 Temperature: 1.350000 Total energy: -332.525796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.525796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.672071 (E_RNA) where: Base-Base interactions energy: -233.988 where: short stacking energy: -101.505 Base-Backbone interact. energy: -0.620 local terms energy: -98.064033 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -32.181 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: 91 Temperature: 0.900000 Total energy: -392.063904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.063904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.257663 (E_RNA) where: Base-Base interactions energy: -262.429 where: short stacking energy: -107.848 Base-Backbone interact. energy: -0.050 local terms energy: -129.778615 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -35.691 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: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -379.791824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.791824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.892760 (E_RNA) where: Base-Base interactions energy: -264.632 where: short stacking energy: -119.102 Base-Backbone interact. energy: -0.173 local terms energy: -115.087904 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -34.180 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -382.326326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.326326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.769849 (E_RNA) where: Base-Base interactions energy: -256.571 where: short stacking energy: -117.794 Base-Backbone interact. energy: -0.672 local terms energy: -125.526185 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -33.128 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -369.750658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.750658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.213526 (E_RNA) where: Base-Base interactions energy: -250.211 where: short stacking energy: -114.482 Base-Backbone interact. energy: 0.022 local terms energy: -120.024354 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -361.991436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.991436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.080826 (E_RNA) where: Base-Base interactions energy: -246.332 where: short stacking energy: -111.246 Base-Backbone interact. energy: -0.100 local terms energy: -115.648436 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -28.868 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -353.937731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.937731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.961226 (E_RNA) where: Base-Base interactions energy: -248.522 where: short stacking energy: -109.953 Base-Backbone interact. energy: -0.094 local terms energy: -105.345125 where: bonds (distance) C4'-P energy: -12.275 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -30.802 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -358.998760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.998760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.941022 (E_RNA) where: Base-Base interactions energy: -241.855 where: short stacking energy: -108.276 Base-Backbone interact. energy: -0.095 local terms energy: -117.990900 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -31.269 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: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -347.689764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.689764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.944527 (E_RNA) where: Base-Base interactions energy: -235.083 where: short stacking energy: -110.343 Base-Backbone interact. energy: 0.579 local terms energy: -113.439937 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -33.516 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: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -312.794797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.794797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.925166 (E_RNA) where: Base-Base interactions energy: -219.296 where: short stacking energy: -86.684 Base-Backbone interact. energy: -0.458 local terms energy: -93.170765 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -21.245 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -313.990133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.990133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.065699 (E_RNA) where: Base-Base interactions energy: -218.262 where: short stacking energy: -101.376 Base-Backbone interact. energy: -0.213 local terms energy: -95.590475 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -27.753 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -395.228776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.228776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.556753 (E_RNA) where: Base-Base interactions energy: -268.995 where: short stacking energy: -119.977 Base-Backbone interact. energy: -0.001 local terms energy: -126.560831 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -386.998529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.998529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.036045 (E_RNA) where: Base-Base interactions energy: -255.662 where: short stacking energy: -115.072 Base-Backbone interact. energy: -0.202 local terms energy: -131.172027 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -379.463959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.463959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.073506 (E_RNA) where: Base-Base interactions energy: -261.753 where: short stacking energy: -117.332 Base-Backbone interact. energy: -0.006 local terms energy: -118.313883 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -35.759 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -376.246483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.246483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.533506 (E_RNA) where: Base-Base interactions energy: -246.040 where: short stacking energy: -115.784 Base-Backbone interact. energy: -0.249 local terms energy: -130.244100 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -359.692776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.692776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.861482 (E_RNA) where: Base-Base interactions energy: -252.398 where: short stacking energy: -113.182 Base-Backbone interact. energy: -0.101 local terms energy: -107.362644 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -36.093 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: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -348.025620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.025620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.227139 (E_RNA) where: Base-Base interactions energy: -237.359 where: short stacking energy: -105.972 Base-Backbone interact. energy: -0.252 local terms energy: -110.616336 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -27.540 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -349.916493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.916493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.132148 (E_RNA) where: Base-Base interactions energy: -235.921 where: short stacking energy: -105.556 Base-Backbone interact. energy: -0.282 local terms energy: -113.929176 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -341.884102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.884102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.285442 (E_RNA) where: Base-Base interactions energy: -237.037 where: short stacking energy: -98.251 Base-Backbone interact. energy: -0.118 local terms energy: -105.130571 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -29.799 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -349.348881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.348881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.834340 (E_RNA) where: Base-Base interactions energy: -241.420 where: short stacking energy: -110.552 Base-Backbone interact. energy: -0.147 local terms energy: -108.267981 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -36.255 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: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -318.285743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.285743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.355426 (E_RNA) where: Base-Base interactions energy: -209.828 where: short stacking energy: -94.442 Base-Backbone interact. energy: -0.164 local terms energy: -108.362912 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -27.646 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: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -397.052579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.052579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.274599 (E_RNA) where: Base-Base interactions energy: -264.613 where: short stacking energy: -120.555 Base-Backbone interact. energy: -0.001 local terms energy: -132.660501 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -384.576616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.576616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.596153 (E_RNA) where: Base-Base interactions energy: -259.744 where: short stacking energy: -120.115 Base-Backbone interact. energy: -0.792 local terms energy: -124.060766 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -38.715 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: 93 Temperature: 1.000000 Total energy: -388.037807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.037807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.076552 (E_RNA) where: Base-Base interactions energy: -259.196 where: short stacking energy: -119.868 Base-Backbone interact. energy: -0.141 local terms energy: -128.738747 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -366.349114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.349114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.051045 (E_RNA) where: Base-Base interactions energy: -257.921 where: short stacking energy: -114.391 Base-Backbone interact. energy: -0.087 local terms energy: -109.042412 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -31.481 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -370.291267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.291267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.449509 (E_RNA) where: Base-Base interactions energy: -249.539 where: short stacking energy: -116.111 Base-Backbone interact. energy: -0.094 local terms energy: -120.816648 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -359.823743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.823743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.056401 (E_RNA) where: Base-Base interactions energy: -246.162 where: short stacking energy: -115.898 Base-Backbone interact. energy: -0.002 local terms energy: -113.892789 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -36.676 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: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -343.897595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.897595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.095687 (E_RNA) where: Base-Base interactions energy: -231.010 where: short stacking energy: -101.477 Base-Backbone interact. energy: -0.481 local terms energy: -112.604644 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -28.200 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: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -349.220092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.220092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.767029 (E_RNA) where: Base-Base interactions energy: -240.260 where: short stacking energy: -111.012 Base-Backbone interact. energy: -0.419 local terms energy: -109.087754 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -32.172 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -320.772701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.772701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.882676 (E_RNA) where: Base-Base interactions energy: -225.413 where: short stacking energy: -102.194 Base-Backbone interact. energy: -0.004 local terms energy: -95.466211 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -9.160 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -30.014 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -333.149946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.149946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.482497 (E_RNA) where: Base-Base interactions energy: -233.184 where: short stacking energy: -102.802 Base-Backbone interact. energy: -0.779 local terms energy: -99.519325 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -32.653 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -396.365275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.365275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.376032 (E_RNA) where: Base-Base interactions energy: -271.763 where: short stacking energy: -122.170 Base-Backbone interact. energy: -0.115 local terms energy: -124.498823 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -34.263 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: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -391.150180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.150180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.586362 (E_RNA) where: Base-Base interactions energy: -267.789 where: short stacking energy: -121.834 Base-Backbone interact. energy: -0.578 local terms energy: -123.219585 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -34.794 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: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -387.423100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.423100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.646479 (E_RNA) where: Base-Base interactions energy: -262.741 where: short stacking energy: -116.341 Base-Backbone interact. energy: -0.002 local terms energy: -124.903349 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -372.157737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.157737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.202561 (E_RNA) where: Base-Base interactions energy: -263.509 where: short stacking energy: -115.280 Base-Backbone interact. energy: -0.444 local terms energy: -108.249380 where: bonds (distance) C4'-P energy: -11.537 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -32.415 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: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -367.705608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.705608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.732959 (E_RNA) where: Base-Base interactions energy: -255.462 where: short stacking energy: -114.527 Base-Backbone interact. energy: -0.289 local terms energy: -111.982072 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -358.367951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.367951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.818750 (E_RNA) where: Base-Base interactions energy: -235.262 where: short stacking energy: -97.536 Base-Backbone interact. energy: -0.148 local terms energy: -123.408642 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -31.081 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -353.552658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.552658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.697355 (E_RNA) where: Base-Base interactions energy: -241.781 where: short stacking energy: -102.508 Base-Backbone interact. energy: -0.666 local terms energy: -111.250301 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -32.937 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: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -347.021957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.021957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.562712 (E_RNA) where: Base-Base interactions energy: -232.406 where: short stacking energy: -107.225 Base-Backbone interact. energy: -0.025 local terms energy: -115.131303 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -333.775405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.775405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.795802 (E_RNA) where: Base-Base interactions energy: -231.472 where: short stacking energy: -97.812 Base-Backbone interact. energy: 0.275 local terms energy: -102.599393 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -27.411 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -340.376216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.376216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.678783 (E_RNA) where: Base-Base interactions energy: -233.696 where: short stacking energy: -99.852 Base-Backbone interact. energy: -0.033 local terms energy: -106.950130 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -31.073 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: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -403.771033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.771033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.899251 (E_RNA) where: Base-Base interactions energy: -271.865 where: short stacking energy: -125.405 Base-Backbone interact. energy: -0.131 local terms energy: -131.903628 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -378.900671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.900671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.998494 (E_RNA) where: Base-Base interactions energy: -250.114 where: short stacking energy: -109.881 Base-Backbone interact. energy: -0.015 local terms energy: -128.870031 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -36.651 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: 95 Temperature: 1.000000 Total energy: -371.101205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.101205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.217878 (E_RNA) where: Base-Base interactions energy: -259.071 where: short stacking energy: -109.705 Base-Backbone interact. energy: -0.061 local terms energy: -112.085439 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -375.474770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.474770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.798344 (E_RNA) where: Base-Base interactions energy: -251.617 where: short stacking energy: -112.961 Base-Backbone interact. energy: -0.007 local terms energy: -124.173764 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -33.045 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: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -356.951672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.951672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.153714 (E_RNA) where: Base-Base interactions energy: -239.683 where: short stacking energy: -103.858 Base-Backbone interact. energy: -0.607 local terms energy: -116.864176 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -32.405 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -355.558427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.558427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.778911 (E_RNA) where: Base-Base interactions energy: -238.266 where: short stacking energy: -104.661 Base-Backbone interact. energy: -0.682 local terms energy: -116.830737 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -33.942 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -359.222823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.222823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.462052 (E_RNA) where: Base-Base interactions energy: -252.808 where: short stacking energy: -116.698 Base-Backbone interact. energy: -0.003 local terms energy: -106.651179 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -334.588555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.588555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.947557 (E_RNA) where: Base-Base interactions energy: -223.209 where: short stacking energy: -97.371 Base-Backbone interact. energy: -0.040 local terms energy: -111.698375 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -29.043 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: 95 Temperature: 1.300000 Total energy: -341.993293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.993293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.383634 (E_RNA) where: Base-Base interactions energy: -235.234 where: short stacking energy: -105.105 Base-Backbone interact. energy: -0.259 local terms energy: -106.890314 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -26.907 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: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -308.937033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.937033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.304833 (E_RNA) where: Base-Base interactions energy: -210.176 where: short stacking energy: -82.666 Base-Backbone interact. energy: -0.194 local terms energy: -98.935531 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -380.103904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.103904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.233530 (E_RNA) where: Base-Base interactions energy: -256.075 where: short stacking energy: -109.679 Base-Backbone interact. energy: 0.145 local terms energy: -124.303265 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -35.748 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: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -392.175857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.175857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.262975 (E_RNA) where: Base-Base interactions energy: -265.263 where: short stacking energy: -116.925 Base-Backbone interact. energy: -0.001 local terms energy: -126.998314 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -379.012406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.012406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.548153 (E_RNA) where: Base-Base interactions energy: -253.526 where: short stacking energy: -102.126 Base-Backbone interact. energy: -0.454 local terms energy: -125.568586 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -375.991566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.991566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.184035 (E_RNA) where: Base-Base interactions energy: -260.219 where: short stacking energy: -115.608 Base-Backbone interact. energy: -0.382 local terms energy: -115.583570 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -35.083 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: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -363.987312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.987312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.114078 (E_RNA) where: Base-Base interactions energy: -243.794 where: short stacking energy: -109.418 Base-Backbone interact. energy: -0.067 local terms energy: -120.253076 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -33.098 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -351.830606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.830606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.944882 (E_RNA) where: Base-Base interactions energy: -231.348 where: short stacking energy: -100.895 Base-Backbone interact. energy: -0.105 local terms energy: -120.491801 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -32.618 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: 96 Temperature: 1.200000 Total energy: -340.747742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.747742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.070351 (E_RNA) where: Base-Base interactions energy: -240.007 where: short stacking energy: -105.711 Base-Backbone interact. energy: 0.461 local terms energy: -101.524481 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -25.764 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: 96 Temperature: 1.250000 Total energy: -347.879629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.879629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.356397 (E_RNA) where: Base-Base interactions energy: -242.601 where: short stacking energy: -100.534 Base-Backbone interact. energy: 1.202 local terms energy: -106.957367 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -32.016 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -326.685673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.685673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.962290 (E_RNA) where: Base-Base interactions energy: -221.929 where: short stacking energy: -97.461 Base-Backbone interact. energy: 1.645 local terms energy: -106.678503 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -31.128 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: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -309.812153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.812153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.350518 (E_RNA) where: Base-Base interactions energy: -211.225 where: short stacking energy: -92.172 Base-Backbone interact. energy: -0.241 local terms energy: -98.884581 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -24.653 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -392.667549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.667549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.016363 (E_RNA) where: Base-Base interactions energy: -263.662 where: short stacking energy: -118.679 Base-Backbone interact. energy: -0.323 local terms energy: -129.031243 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -33.250 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: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -383.786522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.786522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.906524 (E_RNA) where: Base-Base interactions energy: -261.545 where: short stacking energy: -119.257 Base-Backbone interact. energy: -0.417 local terms energy: -121.944042 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -375.061596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.061596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.121024 (E_RNA) where: Base-Base interactions energy: -256.984 where: short stacking energy: -107.926 Base-Backbone interact. energy: -0.318 local terms energy: -117.818945 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -32.851 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -373.729862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.729862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.170681 (E_RNA) where: Base-Base interactions energy: -254.238 where: short stacking energy: -115.019 Base-Backbone interact. energy: -0.051 local terms energy: -119.881882 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -32.806 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: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -369.616617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.616617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.964843 (E_RNA) where: Base-Base interactions energy: -247.652 where: short stacking energy: -108.550 Base-Backbone interact. energy: -0.139 local terms energy: -122.174332 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -345.889628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.889628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.453794 (E_RNA) where: Base-Base interactions energy: -235.172 where: short stacking energy: -102.446 Base-Backbone interact. energy: -2.165 local terms energy: -109.117011 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -345.381943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.381943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.390701 (E_RNA) where: Base-Base interactions energy: -230.491 where: short stacking energy: -104.844 Base-Backbone interact. energy: -0.008 local terms energy: -114.891612 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -29.927 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: 97 Temperature: 1.250000 Total energy: -333.239541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.239541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.485495 (E_RNA) where: Base-Base interactions energy: -225.381 where: short stacking energy: -108.478 Base-Backbone interact. energy: -0.129 local terms energy: -107.975779 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -36.879 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: 97 Temperature: 1.300000 Total energy: -347.124773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.124773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.247206 (E_RNA) where: Base-Base interactions energy: -238.963 where: short stacking energy: -103.624 Base-Backbone interact. energy: -0.812 local terms energy: -107.472140 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -337.229939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.229939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.527239 (E_RNA) where: Base-Base interactions energy: -229.173 where: short stacking energy: -96.943 Base-Backbone interact. energy: -0.029 local terms energy: -108.324836 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -31.880 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: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -393.579969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.579969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.777063 (E_RNA) where: Base-Base interactions energy: -264.815 where: short stacking energy: -119.629 Base-Backbone interact. energy: -0.861 local terms energy: -128.101294 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -379.232485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.232485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.649485 (E_RNA) where: Base-Base interactions energy: -260.834 where: short stacking energy: -115.778 Base-Backbone interact. energy: -0.502 local terms energy: -118.313127 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -372.695604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.695604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.904690 (E_RNA) where: Base-Base interactions energy: -254.135 where: short stacking energy: -108.920 Base-Backbone interact. energy: -0.357 local terms energy: -118.413058 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -32.315 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: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -361.635222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.635222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.939695 (E_RNA) where: Base-Base interactions energy: -247.802 where: short stacking energy: -100.002 Base-Backbone interact. energy: 1.514 local terms energy: -115.652167 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -31.796 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -361.631643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.631643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.665077 (E_RNA) where: Base-Base interactions energy: -235.160 where: short stacking energy: -103.838 Base-Backbone interact. energy: -0.151 local terms energy: -126.353607 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -32.929 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -358.323054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.323054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.664676 (E_RNA) where: Base-Base interactions energy: -238.787 where: short stacking energy: -108.435 Base-Backbone interact. energy: -0.155 local terms energy: -119.722230 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -30.837 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -364.086153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.086153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.196075 (E_RNA) where: Base-Base interactions energy: -243.211 where: short stacking energy: -107.954 Base-Backbone interact. energy: -0.000 local terms energy: -120.985022 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -33.761 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -335.125291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.125291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.712741 (E_RNA) where: Base-Base interactions energy: -221.377 where: short stacking energy: -100.352 Base-Backbone interact. energy: -0.009 local terms energy: -114.326445 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -32.738 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -340.453926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.453926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.030458 (E_RNA) where: Base-Base interactions energy: -238.525 where: short stacking energy: -109.884 Base-Backbone interact. energy: -0.075 local terms energy: -102.430072 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -10.602 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -29.670 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -313.009857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.009857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.328793 (E_RNA) where: Base-Base interactions energy: -224.385 where: short stacking energy: -91.704 Base-Backbone interact. energy: -0.014 local terms energy: -88.930156 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -10.798 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -27.717 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: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -379.148997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.148997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.254455 (E_RNA) where: Base-Base interactions energy: -260.275 where: short stacking energy: -119.151 Base-Backbone interact. energy: 3.519 local terms energy: -122.498913 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -36.930 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: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -388.107442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.107442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.172986 (E_RNA) where: Base-Base interactions energy: -266.779 where: short stacking energy: -118.294 Base-Backbone interact. energy: -0.005 local terms energy: -121.389527 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -374.337845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.337845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.729469 (E_RNA) where: Base-Base interactions energy: -254.027 where: short stacking energy: -112.772 Base-Backbone interact. energy: -0.019 local terms energy: -120.683193 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -33.805 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -362.206409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.206409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.246334 (E_RNA) where: Base-Base interactions energy: -243.914 where: short stacking energy: -100.700 Base-Backbone interact. energy: -0.763 local terms energy: -117.569575 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -29.816 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -361.121892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.121892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.406237 (E_RNA) where: Base-Base interactions energy: -246.057 where: short stacking energy: -101.590 Base-Backbone interact. energy: -0.041 local terms energy: -115.308058 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -34.749 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -359.910198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.910198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.129835 (E_RNA) where: Base-Base interactions energy: -244.216 where: short stacking energy: -105.392 Base-Backbone interact. energy: -0.006 local terms energy: -115.907522 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -31.941 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -347.069484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.069484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.248097 (E_RNA) where: Base-Base interactions energy: -234.605 where: short stacking energy: -95.033 Base-Backbone interact. energy: -0.423 local terms energy: -112.219748 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -31.036 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -331.871703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.871703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.089909 (E_RNA) where: Base-Base interactions energy: -231.487 where: short stacking energy: -94.562 Base-Backbone interact. energy: -0.399 local terms energy: -101.204240 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -31.574 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -339.689293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.689293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.848858 (E_RNA) where: Base-Base interactions energy: -223.673 where: short stacking energy: -96.612 Base-Backbone interact. energy: -0.985 local terms energy: -115.190865 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -29.110 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: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -323.642120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.642120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.687723 (E_RNA) where: Base-Base interactions energy: -228.929 where: short stacking energy: -99.020 Base-Backbone interact. energy: -0.903 local terms energy: -93.855623 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -6.619 tors. eta vs tors. theta energy: -31.500 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -396.003962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.003962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.219637 (E_RNA) where: Base-Base interactions energy: -261.352 where: short stacking energy: -118.656 Base-Backbone interact. energy: -0.075 local terms energy: -134.792739 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -380.922984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.922984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.156455 (E_RNA) where: Base-Base interactions energy: -261.611 where: short stacking energy: -115.460 Base-Backbone interact. energy: -0.100 local terms energy: -119.445923 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -33.353 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: 100 Temperature: 1.000000 Total energy: -375.079578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.079578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.167831 (E_RNA) where: Base-Base interactions energy: -258.390 where: short stacking energy: -113.911 Base-Backbone interact. energy: -0.100 local terms energy: -116.678149 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -32.282 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: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -379.200105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.200105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.216536 (E_RNA) where: Base-Base interactions energy: -251.114 where: short stacking energy: -104.531 Base-Backbone interact. energy: -0.234 local terms energy: -127.868831 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -37.849 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -366.611268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.611268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.727749 (E_RNA) where: Base-Base interactions energy: -251.921 where: short stacking energy: -112.722 Base-Backbone interact. energy: -1.137 local terms energy: -113.669571 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -362.119386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.119386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.367873 (E_RNA) where: Base-Base interactions energy: -248.654 where: short stacking energy: -112.346 Base-Backbone interact. energy: 0.203 local terms energy: -113.917165 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -32.220 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -350.508324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.508324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.121453 (E_RNA) where: Base-Base interactions energy: -235.594 where: short stacking energy: -100.573 Base-Backbone interact. energy: -0.019 local terms energy: -115.508567 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -30.150 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -319.135939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.135939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.501899 (E_RNA) where: Base-Base interactions energy: -215.504 where: short stacking energy: -97.928 Base-Backbone interact. energy: -0.189 local terms energy: -103.809053 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -29.252 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: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -319.337966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.337966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.796479 (E_RNA) where: Base-Base interactions energy: -220.258 where: short stacking energy: -93.349 Base-Backbone interact. energy: -0.014 local terms energy: -99.524943 where: bonds (distance) C4'-P energy: -11.136 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -323.803500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.803500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.205543 (E_RNA) where: Base-Base interactions energy: -215.393 where: short stacking energy: -94.986 Base-Backbone interact. energy: -0.328 local terms energy: -108.484715 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -30.409 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -401.004707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.004707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.245086 (E_RNA) where: Base-Base interactions energy: -270.719 where: short stacking energy: -118.930 Base-Backbone interact. energy: -0.011 local terms energy: -130.515579 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -39.677 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: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -385.934430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.934430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.236063 (E_RNA) where: Base-Base interactions energy: -264.982 where: short stacking energy: -121.313 Base-Backbone interact. energy: -0.455 local terms energy: -120.799538 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -39.000 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: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -378.754809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.754809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.876624 (E_RNA) where: Base-Base interactions energy: -263.240 where: short stacking energy: -122.720 Base-Backbone interact. energy: -0.472 local terms energy: -115.165092 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -36.994 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: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -368.830039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.830039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.882263 (E_RNA) where: Base-Base interactions energy: -252.891 where: short stacking energy: -112.332 Base-Backbone interact. energy: -0.005 local terms energy: -115.986285 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -34.339 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: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -360.946200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.946200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.371670 (E_RNA) where: Base-Base interactions energy: -243.852 where: short stacking energy: -109.216 Base-Backbone interact. energy: -0.131 local terms energy: -117.388204 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -32.893 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -354.350167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.350167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.537760 (E_RNA) where: Base-Base interactions energy: -237.485 where: short stacking energy: -108.379 Base-Backbone interact. energy: -0.003 local terms energy: -117.050643 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -33.446 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: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -349.858856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.858856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.041173 (E_RNA) where: Base-Base interactions energy: -246.379 where: short stacking energy: -98.994 Base-Backbone interact. energy: -0.583 local terms energy: -103.079652 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -34.026 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: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -331.302535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.302535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.266959 (E_RNA) where: Base-Base interactions energy: -209.560 where: short stacking energy: -91.662 Base-Backbone interact. energy: 0.893 local terms energy: -123.600080 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -28.938 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: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -329.163240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.163240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.355225 (E_RNA) where: Base-Base interactions energy: -224.267 where: short stacking energy: -98.911 Base-Backbone interact. energy: 0.666 local terms energy: -105.753878 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -11.601 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -326.007230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.007230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.226852 (E_RNA) where: Base-Base interactions energy: -233.481 where: short stacking energy: -101.454 Base-Backbone interact. energy: 2.046 local terms energy: -94.792072 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -12.035 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -30.141 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: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -397.544582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.544582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.632206 (E_RNA) where: Base-Base interactions energy: -265.896 where: short stacking energy: -118.615 Base-Backbone interact. energy: -0.004 local terms energy: -131.732090 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -35.661 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: 102 Temperature: 0.950000 Total energy: -388.585009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.585009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.733129 (E_RNA) where: Base-Base interactions energy: -263.466 where: short stacking energy: -115.038 Base-Backbone interact. energy: -0.414 local terms energy: -124.852772 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -34.028 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: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -385.406590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.406590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.455759 (E_RNA) where: Base-Base interactions energy: -256.491 where: short stacking energy: -121.867 Base-Backbone interact. energy: -0.641 local terms energy: -128.323482 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -36.099 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: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -368.286184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.286184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.410739 (E_RNA) where: Base-Base interactions energy: -254.649 where: short stacking energy: -111.584 Base-Backbone interact. energy: -0.194 local terms energy: -113.567455 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -359.722501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.722501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.899525 (E_RNA) where: Base-Base interactions energy: -252.660 where: short stacking energy: -111.778 Base-Backbone interact. energy: -0.842 local terms energy: -106.397674 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -33.417 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: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -368.425663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.425663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.455183 (E_RNA) where: Base-Base interactions energy: -248.084 where: short stacking energy: -109.623 Base-Backbone interact. energy: -0.045 local terms energy: -120.326321 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -350.633070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.633070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.050711 (E_RNA) where: Base-Base interactions energy: -231.992 where: short stacking energy: -102.385 Base-Backbone interact. energy: -1.109 local terms energy: -117.949861 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -32.935 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: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -348.724174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.724174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.937661 (E_RNA) where: Base-Base interactions energy: -234.550 where: short stacking energy: -101.438 Base-Backbone interact. energy: -2.185 local terms energy: -112.202881 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -31.957 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -327.311133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.311133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.351636 (E_RNA) where: Base-Base interactions energy: -218.569 where: short stacking energy: -90.928 Base-Backbone interact. energy: -0.493 local terms energy: -108.289218 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -28.691 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -320.926772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.926772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.140946 (E_RNA) where: Base-Base interactions energy: -212.087 where: short stacking energy: -94.422 Base-Backbone interact. energy: -0.003 local terms energy: -109.051088 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -26.877 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -393.917078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.917078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.037557 (E_RNA) where: Base-Base interactions energy: -265.495 where: short stacking energy: -123.917 Base-Backbone interact. energy: -1.451 local terms energy: -127.091022 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -392.067098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.067098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.475983 (E_RNA) where: Base-Base interactions energy: -266.008 where: short stacking energy: -118.092 Base-Backbone interact. energy: -1.004 local terms energy: -125.463019 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -381.230622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.230622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.246016 (E_RNA) where: Base-Base interactions energy: -265.297 where: short stacking energy: -122.389 Base-Backbone interact. energy: -0.514 local terms energy: -115.434483 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -377.427661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.427661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.529331 (E_RNA) where: Base-Base interactions energy: -254.176 where: short stacking energy: -112.873 Base-Backbone interact. energy: -0.006 local terms energy: -123.347639 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -37.118 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: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -359.161867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.161867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.545677 (E_RNA) where: Base-Base interactions energy: -244.679 where: short stacking energy: -102.284 Base-Backbone interact. energy: -0.089 local terms energy: -114.778032 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -356.503989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.503989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.672938 (E_RNA) where: Base-Base interactions energy: -245.316 where: short stacking energy: -105.980 Base-Backbone interact. energy: -0.160 local terms energy: -111.197586 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -35.912 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: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -348.119202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.119202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.264110 (E_RNA) where: Base-Base interactions energy: -237.489 where: short stacking energy: -104.517 Base-Backbone interact. energy: -0.034 local terms energy: -110.741270 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -13.646 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -32.292 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: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -350.709724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.709724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.060207 (E_RNA) where: Base-Base interactions energy: -237.675 where: short stacking energy: -101.216 Base-Backbone interact. energy: -0.315 local terms energy: -113.070260 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -29.724 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: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -326.235182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.235182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.495778 (E_RNA) where: Base-Base interactions energy: -222.794 where: short stacking energy: -93.595 Base-Backbone interact. energy: -0.759 local terms energy: -102.942987 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -28.658 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -322.235001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.235001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.660183 (E_RNA) where: Base-Base interactions energy: -220.857 where: short stacking energy: -95.696 Base-Backbone interact. energy: 0.173 local terms energy: -101.976067 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -31.047 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -395.053123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.053123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.066997 (E_RNA) where: Base-Base interactions energy: -268.469 where: short stacking energy: -122.512 Base-Backbone interact. energy: -0.001 local terms energy: -126.597053 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -36.108 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: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -391.400286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.400286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.642424 (E_RNA) where: Base-Base interactions energy: -266.705 where: short stacking energy: -114.217 Base-Backbone interact. energy: -0.106 local terms energy: -124.831529 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -32.372 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: 104 Temperature: 1.000000 Total energy: -389.747512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.747512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.858694 (E_RNA) where: Base-Base interactions energy: -262.534 where: short stacking energy: -118.786 Base-Backbone interact. energy: -1.180 local terms energy: -126.145155 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -37.113 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: 104 Temperature: 1.050000 Total energy: -361.830337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.830337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.866754 (E_RNA) where: Base-Base interactions energy: -249.064 where: short stacking energy: -112.686 Base-Backbone interact. energy: -0.023 local terms energy: -112.780278 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -35.020 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: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -360.172156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.172156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.754053 (E_RNA) where: Base-Base interactions energy: -248.209 where: short stacking energy: -104.051 Base-Backbone interact. energy: -0.019 local terms energy: -112.526240 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -35.248 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: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -345.504638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.504638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.204112 (E_RNA) where: Base-Base interactions energy: -236.702 where: short stacking energy: -111.242 Base-Backbone interact. energy: -0.011 local terms energy: -109.490577 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -34.558 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: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -340.095866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.095866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.382093 (E_RNA) where: Base-Base interactions energy: -234.469 where: short stacking energy: -98.335 Base-Backbone interact. energy: -0.239 local terms energy: -105.673853 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -27.119 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: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -343.264485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.264485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.471551 (E_RNA) where: Base-Base interactions energy: -242.220 where: short stacking energy: -103.914 Base-Backbone interact. energy: -0.056 local terms energy: -101.195624 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -13.795 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -29.627 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: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -344.647524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.647524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.898398 (E_RNA) where: Base-Base interactions energy: -230.562 where: short stacking energy: -94.783 Base-Backbone interact. energy: -0.014 local terms energy: -114.322332 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -30.910 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -323.056357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.056357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.676582 (E_RNA) where: Base-Base interactions energy: -227.633 where: short stacking energy: -97.929 Base-Backbone interact. energy: 0.502 local terms energy: -96.545271 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -5.625 tors. eta vs tors. theta energy: -30.344 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: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -389.305583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.305583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.501223 (E_RNA) where: Base-Base interactions energy: -251.691 where: short stacking energy: -110.773 Base-Backbone interact. energy: -0.003 local terms energy: -137.806525 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -390.245100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.245100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.323217 (E_RNA) where: Base-Base interactions energy: -267.138 where: short stacking energy: -114.258 Base-Backbone interact. energy: -0.169 local terms energy: -123.016501 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -381.248276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.248276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.321125 (E_RNA) where: Base-Base interactions energy: -260.880 where: short stacking energy: -122.994 Base-Backbone interact. energy: -0.703 local terms energy: -119.738093 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -39.593 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: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -374.100311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.100311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.705154 (E_RNA) where: Base-Base interactions energy: -245.312 where: short stacking energy: -112.827 Base-Backbone interact. energy: -0.013 local terms energy: -129.379957 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -34.978 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: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -354.266700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.266700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.586168 (E_RNA) where: Base-Base interactions energy: -242.375 where: short stacking energy: -106.174 Base-Backbone interact. energy: -0.080 local terms energy: -112.131885 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -34.998 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -349.897822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.897822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.008423 (E_RNA) where: Base-Base interactions energy: -240.516 where: short stacking energy: -102.513 Base-Backbone interact. energy: -0.057 local terms energy: -109.435082 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -29.820 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: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -351.482287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.482287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.660878 (E_RNA) where: Base-Base interactions energy: -232.259 where: short stacking energy: -109.036 Base-Backbone interact. energy: -0.071 local terms energy: -119.330880 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -33.724 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: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -338.721261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.721261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.942804 (E_RNA) where: Base-Base interactions energy: -222.542 where: short stacking energy: -99.175 Base-Backbone interact. energy: -0.001 local terms energy: -116.399607 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -33.484 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -342.455561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.455561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.510904 (E_RNA) where: Base-Base interactions energy: -230.489 where: short stacking energy: -104.913 Base-Backbone interact. energy: -0.238 local terms energy: -111.783239 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -33.537 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: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -332.113987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.113987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.330535 (E_RNA) where: Base-Base interactions energy: -237.733 where: short stacking energy: -98.224 Base-Backbone interact. energy: -0.588 local terms energy: -94.009677 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -29.753 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -388.709503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.709503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.769251 (E_RNA) where: Base-Base interactions energy: -256.959 where: short stacking energy: -115.695 Base-Backbone interact. energy: -0.042 local terms energy: -131.768243 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -38.103 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: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -389.432235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.432235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.484346 (E_RNA) where: Base-Base interactions energy: -263.165 where: short stacking energy: -121.746 Base-Backbone interact. energy: -1.705 local terms energy: -124.613659 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -374.067487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.067487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.108643 (E_RNA) where: Base-Base interactions energy: -257.916 where: short stacking energy: -120.730 Base-Backbone interact. energy: -0.269 local terms energy: -115.923501 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -371.389744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.389744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.554696 (E_RNA) where: Base-Base interactions energy: -254.228 where: short stacking energy: -116.470 Base-Backbone interact. energy: -0.464 local terms energy: -116.862561 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -364.027332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.027332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.186342 (E_RNA) where: Base-Base interactions energy: -245.918 where: short stacking energy: -115.722 Base-Backbone interact. energy: 0.550 local terms energy: -118.818833 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -357.370601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.370601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.503407 (E_RNA) where: Base-Base interactions energy: -250.939 where: short stacking energy: -108.984 Base-Backbone interact. energy: -0.823 local terms energy: -105.741630 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -32.384 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -344.096268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.096268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.462791 (E_RNA) where: Base-Base interactions energy: -232.458 where: short stacking energy: -104.899 Base-Backbone interact. energy: -0.009 local terms energy: -111.995899 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -31.556 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: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -347.162778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.162778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.408807 (E_RNA) where: Base-Base interactions energy: -235.191 where: short stacking energy: -100.747 Base-Backbone interact. energy: -0.008 local terms energy: -112.209671 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -29.878 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: 106 Temperature: 1.300000 Total energy: -329.373271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.373271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.622192 (E_RNA) where: Base-Base interactions energy: -237.592 where: short stacking energy: -105.155 Base-Backbone interact. energy: -0.099 local terms energy: -91.930569 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -29.274 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: 106 Temperature: 1.350000 Total energy: -323.852423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.852423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.557777 (E_RNA) where: Base-Base interactions energy: -226.415 where: short stacking energy: -97.725 Base-Backbone interact. energy: 0.689 local terms energy: -98.831825 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -28.604 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: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -389.778650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.778650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.918709 (E_RNA) where: Base-Base interactions energy: -268.899 where: short stacking energy: -116.906 Base-Backbone interact. energy: -0.328 local terms energy: -120.692064 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -388.540271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.540271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.665293 (E_RNA) where: Base-Base interactions energy: -261.080 where: short stacking energy: -124.746 Base-Backbone interact. energy: 1.273 local terms energy: -128.858425 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -38.265 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: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -377.768911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.768911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.886200 (E_RNA) where: Base-Base interactions energy: -260.366 where: short stacking energy: -112.002 Base-Backbone interact. energy: -0.093 local terms energy: -117.426507 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -35.068 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -369.002560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.002560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.469429 (E_RNA) where: Base-Base interactions energy: -245.512 where: short stacking energy: -114.853 Base-Backbone interact. energy: -0.122 local terms energy: -123.836132 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -370.494357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.494357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.036330 (E_RNA) where: Base-Base interactions energy: -259.914 where: short stacking energy: -112.283 Base-Backbone interact. energy: -0.104 local terms energy: -111.018123 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -35.905 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: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -346.747782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.747782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.770506 (E_RNA) where: Base-Base interactions energy: -236.961 where: short stacking energy: -93.987 Base-Backbone interact. energy: -0.008 local terms energy: -109.801109 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -349.143999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.143999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.599813 (E_RNA) where: Base-Base interactions energy: -234.569 where: short stacking energy: -106.408 Base-Backbone interact. energy: -0.302 local terms energy: -114.728560 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -31.014 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: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -342.253414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.253414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.518821 (E_RNA) where: Base-Base interactions energy: -232.554 where: short stacking energy: -105.569 Base-Backbone interact. energy: -0.669 local terms energy: -109.294839 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -33.284 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: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -316.990831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.990831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.492433 (E_RNA) where: Base-Base interactions energy: -209.331 where: short stacking energy: -95.344 Base-Backbone interact. energy: 0.329 local terms energy: -108.490193 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -333.597314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.597314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.795860 (E_RNA) where: Base-Base interactions energy: -224.727 where: short stacking energy: -102.735 Base-Backbone interact. energy: -0.042 local terms energy: -109.026700 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -32.637 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -398.167304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.167304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.237298 (E_RNA) where: Base-Base interactions energy: -269.380 where: short stacking energy: -120.562 Base-Backbone interact. energy: -1.126 local terms energy: -127.731447 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -37.664 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: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -388.499048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.499048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.665392 (E_RNA) where: Base-Base interactions energy: -258.080 where: short stacking energy: -119.515 Base-Backbone interact. energy: -0.281 local terms energy: -130.303815 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -38.919 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: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -373.960416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.960416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.020162 (E_RNA) where: Base-Base interactions energy: -249.352 where: short stacking energy: -113.448 Base-Backbone interact. energy: -0.043 local terms energy: -124.624969 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -36.822 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: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -379.676318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.676318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.756532 (E_RNA) where: Base-Base interactions energy: -267.407 where: short stacking energy: -119.096 Base-Backbone interact. energy: -0.669 local terms energy: -111.681023 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -32.021 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -367.679513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.679513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.679513 (E_RNA) where: Base-Base interactions energy: -237.399 where: short stacking energy: -105.735 Base-Backbone interact. energy: -0.009 local terms energy: -130.271709 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -365.826837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.826837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.097254 (E_RNA) where: Base-Base interactions energy: -251.161 where: short stacking energy: -112.551 Base-Backbone interact. energy: -0.164 local terms energy: -114.772209 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -30.397 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -351.635443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.635443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.018568 (E_RNA) where: Base-Base interactions energy: -240.290 where: short stacking energy: -98.325 Base-Backbone interact. energy: -0.278 local terms energy: -111.451228 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -30.297 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: 108 Temperature: 1.250000 Total energy: -350.967873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.967873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.134842 (E_RNA) where: Base-Base interactions energy: -233.125 where: short stacking energy: -105.733 Base-Backbone interact. energy: -0.599 local terms energy: -117.411074 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -30.538 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: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -340.929557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.929557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.046103 (E_RNA) where: Base-Base interactions energy: -237.183 where: short stacking energy: -106.841 Base-Backbone interact. energy: -0.050 local terms energy: -103.813365 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -29.809 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -329.510072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.510072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.968070 (E_RNA) where: Base-Base interactions energy: -222.843 where: short stacking energy: -98.255 Base-Backbone interact. energy: -0.014 local terms energy: -107.111045 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -389.928146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.928146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.055347 (E_RNA) where: Base-Base interactions energy: -267.840 where: short stacking energy: -121.380 Base-Backbone interact. energy: -0.011 local terms energy: -122.205001 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -384.788840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.788840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.852384 (E_RNA) where: Base-Base interactions energy: -261.831 where: short stacking energy: -115.883 Base-Backbone interact. energy: -0.576 local terms energy: -122.446306 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -36.561 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -392.153625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.153625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.210588 (E_RNA) where: Base-Base interactions energy: -262.694 where: short stacking energy: -119.749 Base-Backbone interact. energy: -0.007 local terms energy: -129.509310 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -370.600294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.600294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.690991 (E_RNA) where: Base-Base interactions energy: -253.420 where: short stacking energy: -117.859 Base-Backbone interact. energy: -0.045 local terms energy: -117.226338 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -360.758573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.758573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.764334 (E_RNA) where: Base-Base interactions energy: -237.562 where: short stacking energy: -105.152 Base-Backbone interact. energy: -0.463 local terms energy: -122.739195 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -32.555 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: 109 Temperature: 1.150000 Total energy: -352.626380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.626380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.666113 (E_RNA) where: Base-Base interactions energy: -241.103 where: short stacking energy: -99.337 Base-Backbone interact. energy: -0.019 local terms energy: -111.544855 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -33.083 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -343.257607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.257607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.434652 (E_RNA) where: Base-Base interactions energy: -230.224 where: short stacking energy: -100.071 Base-Backbone interact. energy: -0.359 local terms energy: -112.851203 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -28.218 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -332.654412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.654412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.517153 (E_RNA) where: Base-Base interactions energy: -227.927 where: short stacking energy: -107.185 Base-Backbone interact. energy: 0.462 local terms energy: -106.052293 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -331.282123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.282123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.583462 (E_RNA) where: Base-Base interactions energy: -221.312 where: short stacking energy: -91.318 Base-Backbone interact. energy: -0.021 local terms energy: -110.250476 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -26.885 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: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -293.234900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.234900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.837186 (E_RNA) where: Base-Base interactions energy: -199.870 where: short stacking energy: -85.855 Base-Backbone interact. energy: -1.006 local terms energy: -92.960620 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -390.406578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.406578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.515186 (E_RNA) where: Base-Base interactions energy: -267.001 where: short stacking energy: -119.623 Base-Backbone interact. energy: -2.469 local terms energy: -121.045312 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -39.928 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: 110 Temperature: 0.950000 Total energy: -388.149845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.149845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.329887 (E_RNA) where: Base-Base interactions energy: -265.447 where: short stacking energy: -119.937 Base-Backbone interact. energy: -0.322 local terms energy: -122.560178 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -36.970 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: 110 Temperature: 1.000000 Total energy: -380.740449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.740449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.280035 (E_RNA) where: Base-Base interactions energy: -254.995 where: short stacking energy: -116.675 Base-Backbone interact. energy: -0.001 local terms energy: -126.284431 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -35.220 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: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -373.081714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.081714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.154347 (E_RNA) where: Base-Base interactions energy: -249.095 where: short stacking energy: -107.757 Base-Backbone interact. energy: -0.003 local terms energy: -124.055540 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -33.486 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -358.788588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.788588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.993005 (E_RNA) where: Base-Base interactions energy: -234.298 where: short stacking energy: -105.093 Base-Backbone interact. energy: -0.222 local terms energy: -124.472321 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -32.141 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: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -361.189475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.189475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.421526 (E_RNA) where: Base-Base interactions energy: -246.268 where: short stacking energy: -101.613 Base-Backbone interact. energy: -0.001 local terms energy: -115.152458 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -32.572 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: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -342.368618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.368618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.469091 (E_RNA) where: Base-Base interactions energy: -239.044 where: short stacking energy: -103.807 Base-Backbone interact. energy: -0.004 local terms energy: -103.421024 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -28.836 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: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -343.823059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.823059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.383307 (E_RNA) where: Base-Base interactions energy: -229.901 where: short stacking energy: -100.929 Base-Backbone interact. energy: -0.024 local terms energy: -114.458410 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -35.751 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -342.905662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.905662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.401822 (E_RNA) where: Base-Base interactions energy: -232.259 where: short stacking energy: -100.628 Base-Backbone interact. energy: -0.831 local terms energy: -110.312336 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -320.695664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.695664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.254685 (E_RNA) where: Base-Base interactions energy: -209.519 where: short stacking energy: -94.079 Base-Backbone interact. energy: -0.051 local terms energy: -111.684945 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -30.236 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -392.728187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.728187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.939976 (E_RNA) where: Base-Base interactions energy: -264.839 where: short stacking energy: -119.840 Base-Backbone interact. energy: -0.397 local terms energy: -127.703580 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -375.306917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.306917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.608322 (E_RNA) where: Base-Base interactions energy: -247.507 where: short stacking energy: -111.050 Base-Backbone interact. energy: -0.194 local terms energy: -127.906958 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -34.959 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: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -380.665245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.665245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.798948 (E_RNA) where: Base-Base interactions energy: -257.305 where: short stacking energy: -114.444 Base-Backbone interact. energy: -0.707 local terms energy: -122.786832 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -36.521 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: 111 Temperature: 1.050000 Total energy: -360.562917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.562917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.837584 (E_RNA) where: Base-Base interactions energy: -250.604 where: short stacking energy: -111.518 Base-Backbone interact. energy: -0.173 local terms energy: -110.060783 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -32.106 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: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -351.154368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.154368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.654365 (E_RNA) where: Base-Base interactions energy: -244.460 where: short stacking energy: -103.228 Base-Backbone interact. energy: -0.046 local terms energy: -107.147967 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -30.120 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -345.373544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.373544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.552597 (E_RNA) where: Base-Base interactions energy: -243.973 where: short stacking energy: -100.278 Base-Backbone interact. energy: -0.011 local terms energy: -101.568184 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -31.491 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -351.680029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.680029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.738004 (E_RNA) where: Base-Base interactions energy: -246.037 where: short stacking energy: -110.185 Base-Backbone interact. energy: -0.310 local terms energy: -105.390554 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -32.567 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -342.422563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.422563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.655874 (E_RNA) where: Base-Base interactions energy: -242.609 where: short stacking energy: -114.496 Base-Backbone interact. energy: -0.226 local terms energy: -99.820764 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -8.122 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -31.836 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: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -330.264912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.264912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.970810 (E_RNA) where: Base-Base interactions energy: -222.029 where: short stacking energy: -85.225 Base-Backbone interact. energy: -0.121 local terms energy: -108.820636 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -27.826 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -324.029638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.029638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.218757 (E_RNA) where: Base-Base interactions energy: -211.601 where: short stacking energy: -93.606 Base-Backbone interact. energy: -0.813 local terms energy: -111.804430 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -28.881 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: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -388.035696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.035696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.447658 (E_RNA) where: Base-Base interactions energy: -259.106 where: short stacking energy: -112.783 Base-Backbone interact. energy: -0.799 local terms energy: -128.542033 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -37.085 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: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -382.979038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.979038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.091562 (E_RNA) where: Base-Base interactions energy: -255.039 where: short stacking energy: -116.146 Base-Backbone interact. energy: -0.195 local terms energy: -127.857083 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -33.874 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: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -380.627228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.627228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.764762 (E_RNA) where: Base-Base interactions energy: -260.130 where: short stacking energy: -117.815 Base-Backbone interact. energy: -0.002 local terms energy: -120.633022 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -32.859 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: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -365.616385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.616385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.803842 (E_RNA) where: Base-Base interactions energy: -244.753 where: short stacking energy: -118.347 Base-Backbone interact. energy: -0.022 local terms energy: -121.029095 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -34.935 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: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -360.637355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.637355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.785269 (E_RNA) where: Base-Base interactions energy: -244.037 where: short stacking energy: -106.368 Base-Backbone interact. energy: -0.002 local terms energy: -116.746422 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -32.488 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -352.304084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.304084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.530574 (E_RNA) where: Base-Base interactions energy: -236.028 where: short stacking energy: -98.529 Base-Backbone interact. energy: -0.372 local terms energy: -116.130037 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -31.097 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -349.439151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.439151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.559808 (E_RNA) where: Base-Base interactions energy: -239.361 where: short stacking energy: -109.457 Base-Backbone interact. energy: -0.006 local terms energy: -110.192553 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -34.065 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: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -331.245660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.245660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.584741 (E_RNA) where: Base-Base interactions energy: -241.159 where: short stacking energy: -102.486 Base-Backbone interact. energy: -0.598 local terms energy: -89.828459 where: bonds (distance) C4'-P energy: -11.898 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -30.422 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -348.828571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.828571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.986902 (E_RNA) where: Base-Base interactions energy: -232.502 where: short stacking energy: -105.192 Base-Backbone interact. energy: 0.023 local terms energy: -116.507467 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -289.273859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.273859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.632077 (E_RNA) where: Base-Base interactions energy: -196.019 where: short stacking energy: -85.854 Base-Backbone interact. energy: 0.005 local terms energy: -96.618474 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -9.961 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -30.615 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -379.864345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.864345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.102926 (E_RNA) where: Base-Base interactions energy: -254.452 where: short stacking energy: -113.679 Base-Backbone interact. energy: -1.166 local terms energy: -124.485315 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -390.750570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.750570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.407839 (E_RNA) where: Base-Base interactions energy: -272.074 where: short stacking energy: -124.763 Base-Backbone interact. energy: 1.081 local terms energy: -120.415226 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -37.503 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: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -378.417680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.417680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.466049 (E_RNA) where: Base-Base interactions energy: -254.890 where: short stacking energy: -112.169 Base-Backbone interact. energy: -0.028 local terms energy: -123.547728 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -38.036 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: 113 Temperature: 1.050000 Total energy: -372.697298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.697298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.956413 (E_RNA) where: Base-Base interactions energy: -263.425 where: short stacking energy: -117.951 Base-Backbone interact. energy: -0.018 local terms energy: -109.512901 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -32.432 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: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -370.318589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.318589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.674403 (E_RNA) where: Base-Base interactions energy: -252.499 where: short stacking energy: -107.860 Base-Backbone interact. energy: -0.001 local terms energy: -118.174146 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -38.073 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: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -359.359875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.359875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.913401 (E_RNA) where: Base-Base interactions energy: -243.615 where: short stacking energy: -111.668 Base-Backbone interact. energy: 0.052 local terms energy: -116.351136 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -357.637233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.637233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.714261 (E_RNA) where: Base-Base interactions energy: -236.649 where: short stacking energy: -103.111 Base-Backbone interact. energy: -0.042 local terms energy: -121.022897 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -34.250 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: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -345.952330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.952330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.512701 (E_RNA) where: Base-Base interactions energy: -236.197 where: short stacking energy: -113.659 Base-Backbone interact. energy: -0.062 local terms energy: -110.253946 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -328.637260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.637260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.222424 (E_RNA) where: Base-Base interactions energy: -228.610 where: short stacking energy: -104.353 Base-Backbone interact. energy: -0.237 local terms energy: -100.375849 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -32.243 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -298.513899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.513899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.087462 (E_RNA) where: Base-Base interactions energy: -208.491 where: short stacking energy: -89.304 Base-Backbone interact. energy: -0.026 local terms energy: -90.570086 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -11.331 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -29.404 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: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -397.442205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.442205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.519253 (E_RNA) where: Base-Base interactions energy: -277.693 where: short stacking energy: -121.338 Base-Backbone interact. energy: -0.048 local terms energy: -119.777708 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -380.993040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.993040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.145914 (E_RNA) where: Base-Base interactions energy: -257.331 where: short stacking energy: -119.300 Base-Backbone interact. energy: -0.014 local terms energy: -123.801057 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -32.951 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: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -388.804891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.804891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.893356 (E_RNA) where: Base-Base interactions energy: -276.338 where: short stacking energy: -120.860 Base-Backbone interact. energy: -0.775 local terms energy: -111.779517 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -12.638 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -37.648 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: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -380.700887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.700887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.926169 (E_RNA) where: Base-Base interactions energy: -249.863 where: short stacking energy: -113.997 Base-Backbone interact. energy: -0.006 local terms energy: -131.056771 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -369.733974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.733974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.966471 (E_RNA) where: Base-Base interactions energy: -253.923 where: short stacking energy: -115.105 Base-Backbone interact. energy: -0.001 local terms energy: -116.042309 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -35.021 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -354.159413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.159413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.546295 (E_RNA) where: Base-Base interactions energy: -239.060 where: short stacking energy: -106.712 Base-Backbone interact. energy: -0.007 local terms energy: -115.479462 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -33.534 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: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -346.383512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.383512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.722658 (E_RNA) where: Base-Base interactions energy: -234.277 where: short stacking energy: -102.554 Base-Backbone interact. energy: -0.427 local terms energy: -112.018241 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -30.051 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -346.956616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.956616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.017646 (E_RNA) where: Base-Base interactions energy: -240.302 where: short stacking energy: -104.207 Base-Backbone interact. energy: -0.158 local terms energy: -106.557588 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -303.954868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.954868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.301421 (E_RNA) where: Base-Base interactions energy: -216.572 where: short stacking energy: -94.431 Base-Backbone interact. energy: -0.087 local terms energy: -87.642584 where: bonds (distance) C4'-P energy: -10.611 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -25.931 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -320.279348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.279348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.599195 (E_RNA) where: Base-Base interactions energy: -225.629 where: short stacking energy: -101.512 Base-Backbone interact. energy: 0.504 local terms energy: -95.474175 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -7.813 tors. eta vs tors. theta energy: -34.598 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: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -389.768922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.768922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.990356 (E_RNA) where: Base-Base interactions energy: -262.635 where: short stacking energy: -106.773 Base-Backbone interact. energy: -0.070 local terms energy: -127.284667 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -32.497 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: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -391.536979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.536979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.843657 (E_RNA) where: Base-Base interactions energy: -269.543 where: short stacking energy: -118.312 Base-Backbone interact. energy: 0.746 local terms energy: -123.046658 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -384.256980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.256980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.585663 (E_RNA) where: Base-Base interactions energy: -259.486 where: short stacking energy: -119.234 Base-Backbone interact. energy: 0.163 local terms energy: -125.262431 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -367.344190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.344190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.365017 (E_RNA) where: Base-Base interactions energy: -252.168 where: short stacking energy: -114.643 Base-Backbone interact. energy: 0.278 local terms energy: -115.474185 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -30.411 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -346.610756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.610756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.725742 (E_RNA) where: Base-Base interactions energy: -237.140 where: short stacking energy: -110.717 Base-Backbone interact. energy: -0.072 local terms energy: -109.513312 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -28.595 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -354.042664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.042664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.624664 (E_RNA) where: Base-Base interactions energy: -239.622 where: short stacking energy: -104.069 Base-Backbone interact. energy: -0.455 local terms energy: -114.547715 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -32.769 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -350.287886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.287886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.337828 (E_RNA) where: Base-Base interactions energy: -251.771 where: short stacking energy: -102.309 Base-Backbone interact. energy: 2.955 local terms energy: -101.521851 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -341.729874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.729874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.869023 (E_RNA) where: Base-Base interactions energy: -241.164 where: short stacking energy: -105.797 Base-Backbone interact. energy: -0.078 local terms energy: -100.626744 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -32.888 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -313.142334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.142334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.407905 (E_RNA) where: Base-Base interactions energy: -224.334 where: short stacking energy: -96.306 Base-Backbone interact. energy: -0.312 local terms energy: -88.761281 where: bonds (distance) C4'-P energy: -9.377 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -26.697 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: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -352.427485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.427485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.499108 (E_RNA) where: Base-Base interactions energy: -249.361 where: short stacking energy: -111.566 Base-Backbone interact. energy: -0.413 local terms energy: -102.725235 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -33.205 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -389.648125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.648125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.015832 (E_RNA) where: Base-Base interactions energy: -268.741 where: short stacking energy: -116.048 Base-Backbone interact. energy: -0.007 local terms energy: -121.267753 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -36.002 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -379.864056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.864056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.092779 (E_RNA) where: Base-Base interactions energy: -265.343 where: short stacking energy: -115.392 Base-Backbone interact. energy: -0.363 local terms energy: -114.387353 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -29.578 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -369.511989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.511989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.738576 (E_RNA) where: Base-Base interactions energy: -249.950 where: short stacking energy: -113.038 Base-Backbone interact. energy: -0.033 local terms energy: -119.755776 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -34.924 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: 116 Temperature: 1.050000 Total energy: -374.789514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.789514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.909075 (E_RNA) where: Base-Base interactions energy: -251.346 where: short stacking energy: -112.201 Base-Backbone interact. energy: -0.022 local terms energy: -123.541068 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -34.649 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -365.302382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.302382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.583626 (E_RNA) where: Base-Base interactions energy: -242.150 where: short stacking energy: -115.345 Base-Backbone interact. energy: -0.001 local terms energy: -123.432761 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -36.359 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: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -354.432957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.432957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.651525 (E_RNA) where: Base-Base interactions energy: -236.594 where: short stacking energy: -110.797 Base-Backbone interact. energy: -0.469 local terms energy: -117.588518 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -33.884 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -351.814387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.814387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.063402 (E_RNA) where: Base-Base interactions energy: -233.776 where: short stacking energy: -104.384 Base-Backbone interact. energy: -0.040 local terms energy: -118.247240 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -31.212 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -347.259677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.259677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.615905 (E_RNA) where: Base-Base interactions energy: -233.809 where: short stacking energy: -101.942 Base-Backbone interact. energy: -1.187 local terms energy: -112.619748 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -30.647 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: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -323.847615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.847615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.555371 (E_RNA) where: Base-Base interactions energy: -217.653 where: short stacking energy: -94.136 Base-Backbone interact. energy: -0.071 local terms energy: -106.831479 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -26.463 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: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -314.548094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.548094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.760404 (E_RNA) where: Base-Base interactions energy: -219.916 where: short stacking energy: -88.605 Base-Backbone interact. energy: -0.169 local terms energy: -94.675991 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -25.048 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: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -387.974734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.974734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.252731 (E_RNA) where: Base-Base interactions energy: -257.007 where: short stacking energy: -116.409 Base-Backbone interact. energy: -0.007 local terms energy: -131.238990 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -35.869 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -389.848464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.848464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.931226 (E_RNA) where: Base-Base interactions energy: -265.112 where: short stacking energy: -115.723 Base-Backbone interact. energy: -0.257 local terms energy: -124.562553 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -34.091 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: 117 Temperature: 1.000000 Total energy: -378.353367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.353367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.505089 (E_RNA) where: Base-Base interactions energy: -249.424 where: short stacking energy: -112.861 Base-Backbone interact. energy: -0.288 local terms energy: -128.793338 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -368.380061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.380061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.438240 (E_RNA) where: Base-Base interactions energy: -258.763 where: short stacking energy: -115.735 Base-Backbone interact. energy: -0.157 local terms energy: -109.518375 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -35.323 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -368.455538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.455538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.853638 (E_RNA) where: Base-Base interactions energy: -246.971 where: short stacking energy: -111.014 Base-Backbone interact. energy: -0.097 local terms energy: -121.785231 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -352.123911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.123911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.348494 (E_RNA) where: Base-Base interactions energy: -239.783 where: short stacking energy: -103.538 Base-Backbone interact. energy: -0.001 local terms energy: -112.564435 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -34.397 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -354.945593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.945593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.010635 (E_RNA) where: Base-Base interactions energy: -247.583 where: short stacking energy: -103.521 Base-Backbone interact. energy: -0.281 local terms energy: -107.146619 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -34.370 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: 117 Temperature: 1.250000 Total energy: -351.454233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.454233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.971921 (E_RNA) where: Base-Base interactions energy: -228.632 where: short stacking energy: -96.987 Base-Backbone interact. energy: -0.077 local terms energy: -124.262415 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -30.565 Dist. restrs. and SS energy: 1.518 (S_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: 117 Temperature: 1.300000 Total energy: -335.970314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.970314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.454978 (E_RNA) where: Base-Base interactions energy: -235.647 where: short stacking energy: -98.364 Base-Backbone interact. energy: -0.014 local terms energy: -100.793911 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -29.183 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: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -331.358384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.358384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.137769 (E_RNA) where: Base-Base interactions energy: -229.124 where: short stacking energy: -98.220 Base-Backbone interact. energy: -0.043 local terms energy: -102.970948 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -28.484 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -392.753614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.753614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.753617 (E_RNA) where: Base-Base interactions energy: -272.403 where: short stacking energy: -123.615 Base-Backbone interact. energy: -0.047 local terms energy: -120.303187 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -376.967988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.967988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.175818 (E_RNA) where: Base-Base interactions energy: -254.400 where: short stacking energy: -116.859 Base-Backbone interact. energy: -0.052 local terms energy: -122.723690 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -30.344 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: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -375.212515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.212515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.752788 (E_RNA) where: Base-Base interactions energy: -254.835 where: short stacking energy: -111.816 Base-Backbone interact. energy: -0.912 local terms energy: -120.005973 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -33.864 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: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -372.686292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.686292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.917325 (E_RNA) where: Base-Base interactions energy: -262.734 where: short stacking energy: -106.704 Base-Backbone interact. energy: -0.607 local terms energy: -109.576046 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -26.247 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: 118 Temperature: 1.100000 Total energy: -358.597200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.597200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.236408 (E_RNA) where: Base-Base interactions energy: -250.042 where: short stacking energy: -110.437 Base-Backbone interact. energy: 1.552 local terms energy: -110.745961 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -31.525 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: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -352.529242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.529242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.614466 (E_RNA) where: Base-Base interactions energy: -242.404 where: short stacking energy: -104.507 Base-Backbone interact. energy: -0.190 local terms energy: -110.020005 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -33.900 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: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -345.900821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.900821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.375713 (E_RNA) where: Base-Base interactions energy: -243.564 where: short stacking energy: -109.725 Base-Backbone interact. energy: -0.075 local terms energy: -102.736756 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -31.246 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -337.564482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.564482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.959865 (E_RNA) where: Base-Base interactions energy: -233.356 where: short stacking energy: -100.333 Base-Backbone interact. energy: -0.327 local terms energy: -104.276756 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -29.823 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -328.574877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.574877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.736375 (E_RNA) where: Base-Base interactions energy: -222.510 where: short stacking energy: -93.047 Base-Backbone interact. energy: -0.229 local terms energy: -105.997467 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -31.339 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: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -325.258149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.258149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.355029 (E_RNA) where: Base-Base interactions energy: -227.167 where: short stacking energy: -94.320 Base-Backbone interact. energy: -0.025 local terms energy: -98.163477 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -25.762 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: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -399.420273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.420273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.538126 (E_RNA) where: Base-Base interactions energy: -269.898 where: short stacking energy: -126.094 Base-Backbone interact. energy: -0.465 local terms energy: -129.175185 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -37.253 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: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -383.156670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.156670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.585559 (E_RNA) where: Base-Base interactions energy: -259.700 where: short stacking energy: -115.303 Base-Backbone interact. energy: -0.470 local terms energy: -123.416014 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -32.983 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: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -373.969791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.969791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.051252 (E_RNA) where: Base-Base interactions energy: -259.878 where: short stacking energy: -112.546 Base-Backbone interact. energy: -0.050 local terms energy: -114.123662 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -366.216287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.216287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.285527 (E_RNA) where: Base-Base interactions energy: -247.990 where: short stacking energy: -107.582 Base-Backbone interact. energy: -0.098 local terms energy: -118.197625 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -33.740 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -382.159908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.159908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.203189 (E_RNA) where: Base-Base interactions energy: -262.703 where: short stacking energy: -120.352 Base-Backbone interact. energy: -0.002 local terms energy: -119.497907 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -31.086 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: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -337.044105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.044105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.221706 (E_RNA) where: Base-Base interactions energy: -237.407 where: short stacking energy: -102.559 Base-Backbone interact. energy: -0.459 local terms energy: -99.355548 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -29.521 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: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -353.812763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.812763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.941069 (E_RNA) where: Base-Base interactions energy: -244.023 where: short stacking energy: -109.259 Base-Backbone interact. energy: -0.011 local terms energy: -109.906123 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -34.797 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: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -321.272517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.272517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.595910 (E_RNA) where: Base-Base interactions energy: -231.013 where: short stacking energy: -102.497 Base-Backbone interact. energy: -0.192 local terms energy: -90.390321 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -11.003 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -28.451 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: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -281.319995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.319995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.577834 (E_RNA) where: Base-Base interactions energy: -193.571 where: short stacking energy: -79.195 Base-Backbone interact. energy: -0.828 local terms energy: -89.178826 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -23.046 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -325.635631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.635631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.890759 (E_RNA) where: Base-Base interactions energy: -226.491 where: short stacking energy: -103.844 Base-Backbone interact. energy: -0.497 local terms energy: -98.903164 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -29.269 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -394.545435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.545435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.954719 (E_RNA) where: Base-Base interactions energy: -269.882 where: short stacking energy: -118.444 Base-Backbone interact. energy: -0.003 local terms energy: -125.069180 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -382.303252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.303252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.895033 (E_RNA) where: Base-Base interactions energy: -259.750 where: short stacking energy: -118.357 Base-Backbone interact. energy: -0.280 local terms energy: -122.864839 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -389.629977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.629977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.760959 (E_RNA) where: Base-Base interactions energy: -268.896 where: short stacking energy: -125.542 Base-Backbone interact. energy: -0.719 local terms energy: -120.145814 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -37.844 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: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -359.082228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.082228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.336556 (E_RNA) where: Base-Base interactions energy: -243.442 where: short stacking energy: -105.968 Base-Backbone interact. energy: 0.656 local terms energy: -116.550583 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -33.512 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -353.872854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.872854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.994109 (E_RNA) where: Base-Base interactions energy: -240.113 where: short stacking energy: -104.815 Base-Backbone interact. energy: -0.223 local terms energy: -113.658880 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -33.554 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -360.714330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.714330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.058063 (E_RNA) where: Base-Base interactions energy: -239.442 where: short stacking energy: -104.707 Base-Backbone interact. energy: -1.424 local terms energy: -120.191897 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -32.412 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: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -367.380715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.380715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.600224 (E_RNA) where: Base-Base interactions energy: -247.090 where: short stacking energy: -112.603 Base-Backbone interact. energy: -1.812 local terms energy: -118.698604 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -38.660 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: 120 Temperature: 1.250000 Total energy: -353.626883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.626883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.796220 (E_RNA) where: Base-Base interactions energy: -240.251 where: short stacking energy: -98.926 Base-Backbone interact. energy: -0.180 local terms energy: -113.365778 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -33.181 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: 120 Temperature: 1.300000 Total energy: -324.122061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.122061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.494341 (E_RNA) where: Base-Base interactions energy: -233.607 where: short stacking energy: -108.725 Base-Backbone interact. energy: -0.057 local terms energy: -90.830892 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -30.361 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: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -263.166168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.166168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.477704 (E_RNA) where: Base-Base interactions energy: -173.569 where: short stacking energy: -74.038 Base-Backbone interact. energy: -0.104 local terms energy: -96.804677 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -21.486 Dist. restrs. and SS energy: 7.312 (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: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -384.805941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.805941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.956964 (E_RNA) where: Base-Base interactions energy: -260.371 where: short stacking energy: -117.356 Base-Backbone interact. energy: -0.031 local terms energy: -124.554853 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -394.950076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.950076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.470287 (E_RNA) where: Base-Base interactions energy: -273.528 where: short stacking energy: -121.265 Base-Backbone interact. energy: -0.032 local terms energy: -121.910573 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -390.994603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.994603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.161941 (E_RNA) where: Base-Base interactions energy: -263.807 where: short stacking energy: -121.741 Base-Backbone interact. energy: -2.706 local terms energy: -124.649519 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -38.815 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: 121 Temperature: 1.050000 Total energy: -370.386450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.386450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.386450 (E_RNA) where: Base-Base interactions energy: -249.448 where: short stacking energy: -110.478 Base-Backbone interact. energy: -0.421 local terms energy: -120.517924 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -31.406 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -364.091084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.091084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.253354 (E_RNA) where: Base-Base interactions energy: -248.904 where: short stacking energy: -109.416 Base-Backbone interact. energy: -0.001 local terms energy: -115.348772 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -355.851576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.851576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.984957 (E_RNA) where: Base-Base interactions energy: -242.156 where: short stacking energy: -103.471 Base-Backbone interact. energy: -0.245 local terms energy: -113.583834 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -34.808 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: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -354.766053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.766053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.348759 (E_RNA) where: Base-Base interactions energy: -250.002 where: short stacking energy: -108.658 Base-Backbone interact. energy: 2.342 local terms energy: -107.688368 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -337.019395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.019395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.613350 (E_RNA) where: Base-Base interactions energy: -240.431 where: short stacking energy: -105.785 Base-Backbone interact. energy: -0.775 local terms energy: -96.407234 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -31.582 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -331.941288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.941288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.425037 (E_RNA) where: Base-Base interactions energy: -222.714 where: short stacking energy: -90.752 Base-Backbone interact. energy: 0.358 local terms energy: -110.069522 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -30.993 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -306.283407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.283407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.897641 (E_RNA) where: Base-Base interactions energy: -210.257 where: short stacking energy: -81.437 Base-Backbone interact. energy: -1.393 local terms energy: -95.247634 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -22.462 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: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -377.483408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.483408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.538327 (E_RNA) where: Base-Base interactions energy: -257.348 where: short stacking energy: -117.309 Base-Backbone interact. energy: 0.417 local terms energy: -120.608026 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -35.261 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -393.853899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.853899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.864535 (E_RNA) where: Base-Base interactions energy: -270.957 where: short stacking energy: -120.279 Base-Backbone interact. energy: -0.007 local terms energy: -122.900891 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -38.269 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: 122 Temperature: 1.000000 Total energy: -383.508057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.508057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.543544 (E_RNA) where: Base-Base interactions energy: -260.496 where: short stacking energy: -118.422 Base-Backbone interact. energy: -0.319 local terms energy: -122.728909 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -32.453 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -373.361258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.361258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.449308 (E_RNA) where: Base-Base interactions energy: -254.710 where: short stacking energy: -114.929 Base-Backbone interact. energy: -0.512 local terms energy: -118.227482 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -34.156 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: 122 Temperature: 1.100000 Total energy: -368.351382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.351382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.628344 (E_RNA) where: Base-Base interactions energy: -255.248 where: short stacking energy: -116.460 Base-Backbone interact. energy: -0.860 local terms energy: -112.520591 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -36.070 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: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -359.044896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.044896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.341760 (E_RNA) where: Base-Base interactions energy: -239.191 where: short stacking energy: -108.418 Base-Backbone interact. energy: 0.544 local terms energy: -120.695089 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -343.995896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.995896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.405996 (E_RNA) where: Base-Base interactions energy: -234.987 where: short stacking energy: -95.987 Base-Backbone interact. energy: -0.705 local terms energy: -108.714091 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -33.155 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: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -344.526959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.526959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.805413 (E_RNA) where: Base-Base interactions energy: -233.040 where: short stacking energy: -107.327 Base-Backbone interact. energy: -0.964 local terms energy: -110.801946 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -36.919 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -316.146073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.146073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.345339 (E_RNA) where: Base-Base interactions energy: -216.634 where: short stacking energy: -92.260 Base-Backbone interact. energy: 2.122 local terms energy: -101.834014 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -27.230 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -306.843676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.843676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.696831 (E_RNA) where: Base-Base interactions energy: -210.388 where: short stacking energy: -87.782 Base-Backbone interact. energy: -0.266 local terms energy: -97.042985 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -26.921 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: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -398.337998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.337998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.424090 (E_RNA) where: Base-Base interactions energy: -274.935 where: short stacking energy: -121.606 Base-Backbone interact. energy: -0.668 local terms energy: -122.821095 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -34.871 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -381.507203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.507203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.899730 (E_RNA) where: Base-Base interactions energy: -259.855 where: short stacking energy: -120.490 Base-Backbone interact. energy: -0.014 local terms energy: -122.030629 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -31.815 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -373.463094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.463094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.530278 (E_RNA) where: Base-Base interactions energy: -249.940 where: short stacking energy: -108.154 Base-Backbone interact. energy: -0.031 local terms energy: -123.559298 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -365.752381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.752381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.205379 (E_RNA) where: Base-Base interactions energy: -250.963 where: short stacking energy: -114.837 Base-Backbone interact. energy: 0.623 local terms energy: -115.865298 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -34.201 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: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -369.562281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.562281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.873957 (E_RNA) where: Base-Base interactions energy: -253.174 where: short stacking energy: -108.291 Base-Backbone interact. energy: -0.026 local terms energy: -116.673535 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -33.613 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: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -358.708404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.708404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.904103 (E_RNA) where: Base-Base interactions energy: -248.568 where: short stacking energy: -104.484 Base-Backbone interact. energy: 0.025 local terms energy: -110.361262 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -32.089 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: 123 Temperature: 1.200000 Total energy: -337.913265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.913265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.554983 (E_RNA) where: Base-Base interactions energy: -234.795 where: short stacking energy: -98.272 Base-Backbone interact. energy: -0.009 local terms energy: -103.751509 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -29.986 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: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -341.893321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.893321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.026527 (E_RNA) where: Base-Base interactions energy: -230.441 where: short stacking energy: -103.613 Base-Backbone interact. energy: -0.029 local terms energy: -111.556488 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -31.022 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: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -338.526111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.526111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.807317 (E_RNA) where: Base-Base interactions energy: -229.094 where: short stacking energy: -101.664 Base-Backbone interact. energy: 1.698 local terms energy: -111.410910 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -26.205 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -327.349414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.349414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.731993 (E_RNA) where: Base-Base interactions energy: -225.863 where: short stacking energy: -98.333 Base-Backbone interact. energy: -0.034 local terms energy: -101.835225 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -30.328 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: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -396.525689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.525689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.725293 (E_RNA) where: Base-Base interactions energy: -267.397 where: short stacking energy: -125.863 Base-Backbone interact. energy: -0.384 local terms energy: -128.944450 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -38.138 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: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -389.937049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.937049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.035099 (E_RNA) where: Base-Base interactions energy: -256.494 where: short stacking energy: -114.453 Base-Backbone interact. energy: -0.136 local terms energy: -133.405014 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -34.729 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: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -378.449118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.449118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.449118 (E_RNA) where: Base-Base interactions energy: -266.131 where: short stacking energy: -118.624 Base-Backbone interact. energy: -0.067 local terms energy: -112.250506 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -31.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -376.373105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.373105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.524928 (E_RNA) where: Base-Base interactions energy: -260.385 where: short stacking energy: -108.655 Base-Backbone interact. energy: -0.107 local terms energy: -116.033701 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -31.809 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -361.456368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.456368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.658657 (E_RNA) where: Base-Base interactions energy: -241.059 where: short stacking energy: -104.959 Base-Backbone interact. energy: -0.755 local terms energy: -119.844350 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -352.570141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.570141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.997733 (E_RNA) where: Base-Base interactions energy: -248.727 where: short stacking energy: -102.499 Base-Backbone interact. energy: 1.600 local terms energy: -105.870615 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -30.288 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: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -334.205994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.205994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.582342 (E_RNA) where: Base-Base interactions energy: -225.735 where: short stacking energy: -96.001 Base-Backbone interact. energy: 1.171 local terms energy: -110.018631 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -31.721 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -348.130512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.130512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.401170 (E_RNA) where: Base-Base interactions energy: -241.803 where: short stacking energy: -107.394 Base-Backbone interact. energy: 3.839 local terms energy: -110.436885 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -10.253 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -36.565 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: 124 Temperature: 1.300000 Total energy: -342.243392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.243392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.413814 (E_RNA) where: Base-Base interactions energy: -237.284 where: short stacking energy: -105.368 Base-Backbone interact. energy: -0.013 local terms energy: -105.117124 where: bonds (distance) C4'-P energy: -10.725 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -328.072544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.072544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.477176 (E_RNA) where: Base-Base interactions energy: -222.150 where: short stacking energy: -93.935 Base-Backbone interact. energy: -0.169 local terms energy: -106.158137 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -23.335 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: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -389.268477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.268477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.392277 (E_RNA) where: Base-Base interactions energy: -262.368 where: short stacking energy: -122.624 Base-Backbone interact. energy: -0.049 local terms energy: -126.975066 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -383.740842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.740842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.827462 (E_RNA) where: Base-Base interactions energy: -264.935 where: short stacking energy: -118.893 Base-Backbone interact. energy: -1.229 local terms energy: -117.663795 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -34.749 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -374.729840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.729840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.756993 (E_RNA) where: Base-Base interactions energy: -254.002 where: short stacking energy: -109.811 Base-Backbone interact. energy: -1.027 local terms energy: -119.728050 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -35.223 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: 125 Temperature: 1.050000 Total energy: -392.091183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.091183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.123166 (E_RNA) where: Base-Base interactions energy: -264.305 where: short stacking energy: -117.160 Base-Backbone interact. energy: -0.653 local terms energy: -127.164731 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -37.488 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: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -359.056436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.056436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.247888 (E_RNA) where: Base-Base interactions energy: -237.912 where: short stacking energy: -104.985 Base-Backbone interact. energy: -0.338 local terms energy: -120.998482 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -29.939 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: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -352.239187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.239187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.610313 (E_RNA) where: Base-Base interactions energy: -239.923 where: short stacking energy: -107.135 Base-Backbone interact. energy: -0.114 local terms energy: -112.574250 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -31.900 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -351.691184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.691184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.947289 (E_RNA) where: Base-Base interactions energy: -247.176 where: short stacking energy: -101.528 Base-Backbone interact. energy: -0.576 local terms energy: -104.194631 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -341.386145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.386145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.925264 (E_RNA) where: Base-Base interactions energy: -233.078 where: short stacking energy: -100.446 Base-Backbone interact. energy: -0.413 local terms energy: -108.434768 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -29.524 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: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -329.151118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.151118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.408715 (E_RNA) where: Base-Base interactions energy: -228.337 where: short stacking energy: -92.551 Base-Backbone interact. energy: -0.786 local terms energy: -100.285611 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -26.733 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -324.034332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.034332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.390706 (E_RNA) where: Base-Base interactions energy: -226.532 where: short stacking energy: -95.094 Base-Backbone interact. energy: 1.506 local terms energy: -99.363992 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -31.571 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: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -404.075807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.075807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.383435 (E_RNA) where: Base-Base interactions energy: -272.493 where: short stacking energy: -115.462 Base-Backbone interact. energy: -0.008 local terms energy: -131.882056 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -34.095 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -379.924528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.924528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.442539 (E_RNA) where: Base-Base interactions energy: -262.626 where: short stacking energy: -105.403 Base-Backbone interact. energy: -0.300 local terms energy: -117.516056 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -384.634306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.634306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.687256 (E_RNA) where: Base-Base interactions energy: -255.809 where: short stacking energy: -109.113 Base-Backbone interact. energy: -0.055 local terms energy: -128.823681 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -32.198 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: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -375.870507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.870507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.343236 (E_RNA) where: Base-Base interactions energy: -257.938 where: short stacking energy: -111.833 Base-Backbone interact. energy: 0.208 local terms energy: -118.612646 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -32.164 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: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -356.153872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.153872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.174056 (E_RNA) where: Base-Base interactions energy: -244.678 where: short stacking energy: -96.080 Base-Backbone interact. energy: -0.201 local terms energy: -111.294469 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -28.947 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -365.267716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.267716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.342711 (E_RNA) where: Base-Base interactions energy: -247.959 where: short stacking energy: -105.590 Base-Backbone interact. energy: -0.045 local terms energy: -117.339160 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -32.764 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: 126 Temperature: 1.200000 Total energy: -354.463541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.463541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.666217 (E_RNA) where: Base-Base interactions energy: -236.577 where: short stacking energy: -107.388 Base-Backbone interact. energy: -1.500 local terms energy: -116.590050 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -33.364 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: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -335.439063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.439063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.655215 (E_RNA) where: Base-Base interactions energy: -228.897 where: short stacking energy: -99.805 Base-Backbone interact. energy: -0.170 local terms energy: -106.588786 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -28.841 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: 126 Temperature: 1.300000 Total energy: -328.260252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.260252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.454211 (E_RNA) where: Base-Base interactions energy: -220.660 where: short stacking energy: -100.433 Base-Backbone interact. energy: -0.186 local terms energy: -107.607791 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -26.594 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -289.952195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.952195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.200936 (E_RNA) where: Base-Base interactions energy: -202.507 where: short stacking energy: -78.136 Base-Backbone interact. energy: -0.076 local terms energy: -87.618092 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -21.237 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: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -400.164102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.164102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.382031 (E_RNA) where: Base-Base interactions energy: -265.687 where: short stacking energy: -118.312 Base-Backbone interact. energy: -0.042 local terms energy: -134.653355 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -36.111 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: 127 Temperature: 0.950000 Total energy: -390.523541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.523541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.772096 (E_RNA) where: Base-Base interactions energy: -261.024 where: short stacking energy: -114.937 Base-Backbone interact. energy: -0.619 local terms energy: -129.129315 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -37.328 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: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -368.391617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.391617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.760471 (E_RNA) where: Base-Base interactions energy: -254.188 where: short stacking energy: -103.646 Base-Backbone interact. energy: -1.406 local terms energy: -113.166407 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -30.029 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -375.235401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.235401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.540084 (E_RNA) where: Base-Base interactions energy: -253.448 where: short stacking energy: -107.241 Base-Backbone interact. energy: -0.685 local terms energy: -121.407123 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -34.601 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: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -357.954535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.954535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.245988 (E_RNA) where: Base-Base interactions energy: -245.679 where: short stacking energy: -109.518 Base-Backbone interact. energy: -0.089 local terms energy: -112.478437 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -31.904 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -364.462403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.462403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.575536 (E_RNA) where: Base-Base interactions energy: -247.740 where: short stacking energy: -115.922 Base-Backbone interact. energy: -0.010 local terms energy: -116.826338 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -30.997 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -347.072772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.072772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.762453 (E_RNA) where: Base-Base interactions energy: -233.269 where: short stacking energy: -108.760 Base-Backbone interact. energy: -0.394 local terms energy: -114.099009 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -339.152146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.152146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.310629 (E_RNA) where: Base-Base interactions energy: -232.972 where: short stacking energy: -96.605 Base-Backbone interact. energy: -0.066 local terms energy: -106.272824 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -30.981 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: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -325.136337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.136337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.470637 (E_RNA) where: Base-Base interactions energy: -225.304 where: short stacking energy: -95.635 Base-Backbone interact. energy: -0.071 local terms energy: -100.095317 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -27.768 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -288.720040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.720040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.506236 (E_RNA) where: Base-Base interactions energy: -190.251 where: short stacking energy: -73.114 Base-Backbone interact. energy: -0.955 local terms energy: -98.299710 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -21.641 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: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -382.120266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.120266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.190364 (E_RNA) where: Base-Base interactions energy: -254.602 where: short stacking energy: -114.999 Base-Backbone interact. energy: -0.025 local terms energy: -127.563172 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -34.053 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: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -397.448705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.448705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.650507 (E_RNA) where: Base-Base interactions energy: -270.310 where: short stacking energy: -119.645 Base-Backbone interact. energy: -1.169 local terms energy: -126.172346 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -38.373 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: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -379.612815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.612815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.821775 (E_RNA) where: Base-Base interactions energy: -255.863 where: short stacking energy: -116.639 Base-Backbone interact. energy: -0.629 local terms energy: -123.330011 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -36.960 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: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -377.618044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.618044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.624416 (E_RNA) where: Base-Base interactions energy: -263.913 where: short stacking energy: -120.542 Base-Backbone interact. energy: -0.154 local terms energy: -113.557141 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -361.331172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.331172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.697195 (E_RNA) where: Base-Base interactions energy: -238.486 where: short stacking energy: -108.618 Base-Backbone interact. energy: -0.002 local terms energy: -123.210081 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -31.916 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -355.347425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.347425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.491586 (E_RNA) where: Base-Base interactions energy: -246.710 where: short stacking energy: -106.228 Base-Backbone interact. energy: -0.413 local terms energy: -108.368759 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -32.538 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -348.419331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.419331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.507636 (E_RNA) where: Base-Base interactions energy: -235.230 where: short stacking energy: -102.063 Base-Backbone interact. energy: -0.005 local terms energy: -113.272835 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -34.422 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: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -350.315612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.315612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.768850 (E_RNA) where: Base-Base interactions energy: -232.555 where: short stacking energy: -104.303 Base-Backbone interact. energy: -0.001 local terms energy: -118.212862 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -34.306 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: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -299.948617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.948617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.456235 (E_RNA) where: Base-Base interactions energy: -205.090 where: short stacking energy: -86.663 Base-Backbone interact. energy: -0.472 local terms energy: -94.894439 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -26.452 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: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -327.278138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.278138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.459142 (E_RNA) where: Base-Base interactions energy: -225.469 where: short stacking energy: -95.240 Base-Backbone interact. energy: -0.014 local terms energy: -101.976586 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -30.282 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -387.996123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.996123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.996123 (E_RNA) where: Base-Base interactions energy: -258.697 where: short stacking energy: -120.751 Base-Backbone interact. energy: -0.119 local terms energy: -129.179993 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -381.244330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.244330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.340566 (E_RNA) where: Base-Base interactions energy: -255.614 where: short stacking energy: -115.163 Base-Backbone interact. energy: -0.011 local terms energy: -125.716358 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -384.717510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.717510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.037938 (E_RNA) where: Base-Base interactions energy: -252.449 where: short stacking energy: -115.723 Base-Backbone interact. energy: -0.332 local terms energy: -132.257618 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -370.712748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.712748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.861170 (E_RNA) where: Base-Base interactions energy: -251.329 where: short stacking energy: -110.034 Base-Backbone interact. energy: -0.003 local terms energy: -119.529777 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -35.959 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: 129 Temperature: 1.100000 Total energy: -363.922477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.922477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.978594 (E_RNA) where: Base-Base interactions energy: -247.767 where: short stacking energy: -105.998 Base-Backbone interact. energy: -2.190 local terms energy: -114.021129 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -29.755 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -364.955100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.955100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.197847 (E_RNA) where: Base-Base interactions energy: -250.279 where: short stacking energy: -115.641 Base-Backbone interact. energy: -0.069 local terms energy: -114.850352 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -34.770 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: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -356.119385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.119385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.141939 (E_RNA) where: Base-Base interactions energy: -242.279 where: short stacking energy: -106.808 Base-Backbone interact. energy: 0.434 local terms energy: -114.297553 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -321.431468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.431468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.592049 (E_RNA) where: Base-Base interactions energy: -228.108 where: short stacking energy: -94.769 Base-Backbone interact. energy: -0.554 local terms energy: -92.929895 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -28.790 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: 129 Temperature: 1.300000 Total energy: -341.104589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.104589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.569305 (E_RNA) where: Base-Base interactions energy: -231.376 where: short stacking energy: -98.549 Base-Backbone interact. energy: -0.336 local terms energy: -109.857158 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -31.420 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -322.663699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.663699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.032700 (E_RNA) where: Base-Base interactions energy: -219.827 where: short stacking energy: -95.710 Base-Backbone interact. energy: -1.924 local terms energy: -101.282502 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -33.839 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: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -397.351814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.351814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.397394 (E_RNA) where: Base-Base interactions energy: -267.704 where: short stacking energy: -122.465 Base-Backbone interact. energy: -0.011 local terms energy: -129.682555 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -39.122 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: 130 Temperature: 0.950000 Total energy: -380.668443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.668443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.963793 (E_RNA) where: Base-Base interactions energy: -263.728 where: short stacking energy: -112.765 Base-Backbone interact. energy: 0.524 local terms energy: -117.759587 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -369.072144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.072144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.101354 (E_RNA) where: Base-Base interactions energy: -246.858 where: short stacking energy: -108.365 Base-Backbone interact. energy: -0.176 local terms energy: -122.068116 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -364.957842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.957842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.213853 (E_RNA) where: Base-Base interactions energy: -243.028 where: short stacking energy: -111.993 Base-Backbone interact. energy: -0.032 local terms energy: -122.153538 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -36.314 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: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -362.897780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.897780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.129924 (E_RNA) where: Base-Base interactions energy: -252.883 where: short stacking energy: -103.142 Base-Backbone interact. energy: -0.617 local terms energy: -109.630025 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -34.872 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: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -356.126003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.126003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.005992 (E_RNA) where: Base-Base interactions energy: -242.432 where: short stacking energy: -106.250 Base-Backbone interact. energy: -0.069 local terms energy: -114.504763 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -346.431472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.431472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.749573 (E_RNA) where: Base-Base interactions energy: -231.450 where: short stacking energy: -101.417 Base-Backbone interact. energy: -0.011 local terms energy: -115.289374 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -29.833 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: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -339.895508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.895508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.237458 (E_RNA) where: Base-Base interactions energy: -223.437 where: short stacking energy: -97.549 Base-Backbone interact. energy: -0.160 local terms energy: -116.640674 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -28.368 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -321.397071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.397071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.525740 (E_RNA) where: Base-Base interactions energy: -222.381 where: short stacking energy: -86.908 Base-Backbone interact. energy: -0.589 local terms energy: -98.556518 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -26.186 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -332.446269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.446269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.524002 (E_RNA) where: Base-Base interactions energy: -226.306 where: short stacking energy: -99.242 Base-Backbone interact. energy: -0.577 local terms energy: -105.641466 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -31.655 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: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -395.215064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.215064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.285983 (E_RNA) where: Base-Base interactions energy: -266.595 where: short stacking energy: -121.367 Base-Backbone interact. energy: -1.100 local terms energy: -127.590606 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -39.837 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -389.583842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.583842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.885178 (E_RNA) where: Base-Base interactions energy: -265.852 where: short stacking energy: -123.161 Base-Backbone interact. energy: -0.417 local terms energy: -123.616585 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -34.748 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: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -376.098954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.098954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.275460 (E_RNA) where: Base-Base interactions energy: -257.763 where: short stacking energy: -108.205 Base-Backbone interact. energy: -0.149 local terms energy: -118.363372 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -34.800 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: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -371.053010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.053010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.511572 (E_RNA) where: Base-Base interactions energy: -251.150 where: short stacking energy: -116.612 Base-Backbone interact. energy: -0.000 local terms energy: -120.360923 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -362.446678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.446678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.589548 (E_RNA) where: Base-Base interactions energy: -244.682 where: short stacking energy: -103.763 Base-Backbone interact. energy: -0.281 local terms energy: -117.626835 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -30.995 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -375.889893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.889893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.341089 (E_RNA) where: Base-Base interactions energy: -257.360 where: short stacking energy: -112.460 Base-Backbone interact. energy: -0.599 local terms energy: -118.381654 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -351.445257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.445257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.698479 (E_RNA) where: Base-Base interactions energy: -235.991 where: short stacking energy: -104.719 Base-Backbone interact. energy: 0.871 local terms energy: -116.578517 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -30.825 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -343.672586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.672586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.845208 (E_RNA) where: Base-Base interactions energy: -242.202 where: short stacking energy: -113.795 Base-Backbone interact. energy: -0.457 local terms energy: -101.186680 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -32.319 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -344.054664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.054664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.159221 (E_RNA) where: Base-Base interactions energy: -244.399 where: short stacking energy: -109.060 Base-Backbone interact. energy: -0.001 local terms energy: -99.759834 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -31.327 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: 131 Temperature: 1.350000 Total energy: -324.059369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.059369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.321648 (E_RNA) where: Base-Base interactions energy: -231.939 where: short stacking energy: -102.000 Base-Backbone interact. energy: -0.815 local terms energy: -91.566787 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -28.207 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -390.893031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.893031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.950965 (E_RNA) where: Base-Base interactions energy: -263.544 where: short stacking energy: -119.592 Base-Backbone interact. energy: -0.163 local terms energy: -127.244096 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -37.558 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: 132 Temperature: 0.950000 Total energy: -383.193200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.193200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.315916 (E_RNA) where: Base-Base interactions energy: -260.865 where: short stacking energy: -120.137 Base-Backbone interact. energy: -0.124 local terms energy: -122.327837 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -36.113 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: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -367.664246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.664246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.791560 (E_RNA) where: Base-Base interactions energy: -250.372 where: short stacking energy: -107.509 Base-Backbone interact. energy: -0.101 local terms energy: -117.319403 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -33.361 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: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -373.943872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.943872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.070270 (E_RNA) where: Base-Base interactions energy: -253.439 where: short stacking energy: -111.592 Base-Backbone interact. energy: -0.605 local terms energy: -120.026198 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -369.576938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.576938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.663021 (E_RNA) where: Base-Base interactions energy: -259.249 where: short stacking energy: -109.090 Base-Backbone interact. energy: -0.107 local terms energy: -110.306247 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -30.211 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -349.529682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.529682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.779146 (E_RNA) where: Base-Base interactions energy: -238.308 where: short stacking energy: -100.989 Base-Backbone interact. energy: -0.135 local terms energy: -111.335651 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -31.793 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: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -360.085675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.085675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.414646 (E_RNA) where: Base-Base interactions energy: -250.698 where: short stacking energy: -106.100 Base-Backbone interact. energy: -0.045 local terms energy: -109.671548 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -343.701069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.701069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.860607 (E_RNA) where: Base-Base interactions energy: -233.677 where: short stacking energy: -102.419 Base-Backbone interact. energy: 0.708 local terms energy: -110.891639 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -29.939 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -338.287831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.287831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.382312 (E_RNA) where: Base-Base interactions energy: -227.668 where: short stacking energy: -99.021 Base-Backbone interact. energy: 0.220 local terms energy: -110.934683 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -33.748 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: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -273.271606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.271606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.635830 (E_RNA) where: Base-Base interactions energy: -181.034 where: short stacking energy: -71.738 Base-Backbone interact. energy: -1.849 local terms energy: -94.752791 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -16.894 Dist. restrs. and SS energy: 4.364 (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: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -394.827678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.827678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.897693 (E_RNA) where: Base-Base interactions energy: -265.080 where: short stacking energy: -116.315 Base-Backbone interact. energy: -0.004 local terms energy: -129.813738 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -36.267 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: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -397.193399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.193399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.249696 (E_RNA) where: Base-Base interactions energy: -270.898 where: short stacking energy: -126.495 Base-Backbone interact. energy: -0.371 local terms energy: -125.980824 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -36.208 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: 133 Temperature: 1.000000 Total energy: -380.652739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.652739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.677034 (E_RNA) where: Base-Base interactions energy: -264.266 where: short stacking energy: -120.685 Base-Backbone interact. energy: -0.038 local terms energy: -116.372505 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -378.508770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.508770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.722554 (E_RNA) where: Base-Base interactions energy: -251.631 where: short stacking energy: -114.189 Base-Backbone interact. energy: -0.599 local terms energy: -126.492040 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -35.756 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: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -357.227410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.227410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.409443 (E_RNA) where: Base-Base interactions energy: -240.158 where: short stacking energy: -102.337 Base-Backbone interact. energy: -0.163 local terms energy: -117.087986 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -34.410 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: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -361.916028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.916028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.414435 (E_RNA) where: Base-Base interactions energy: -250.513 where: short stacking energy: -109.884 Base-Backbone interact. energy: 1.622 local terms energy: -113.523579 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -31.908 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -359.102723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.102723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.433144 (E_RNA) where: Base-Base interactions energy: -239.840 where: short stacking energy: -110.556 Base-Backbone interact. energy: -0.435 local terms energy: -119.158002 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -33.464 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: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -353.217694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.217694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.359761 (E_RNA) where: Base-Base interactions energy: -242.501 where: short stacking energy: -97.726 Base-Backbone interact. energy: -0.011 local terms energy: -110.846899 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -29.317 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -344.598588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.598588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.684115 (E_RNA) where: Base-Base interactions energy: -234.409 where: short stacking energy: -114.357 Base-Backbone interact. energy: -0.268 local terms energy: -110.006970 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -290.466590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.466590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.055441 (E_RNA) where: Base-Base interactions energy: -206.021 where: short stacking energy: -81.199 Base-Backbone interact. energy: -0.595 local terms energy: -87.439297 where: bonds (distance) C4'-P energy: -9.847 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -24.494 Dist. restrs. and SS energy: 3.589 (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: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -388.531216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.531216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.584170 (E_RNA) where: Base-Base interactions energy: -264.136 where: short stacking energy: -120.118 Base-Backbone interact. energy: -0.648 local terms energy: -123.800650 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -386.213223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.213223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.237521 (E_RNA) where: Base-Base interactions energy: -264.184 where: short stacking energy: -117.289 Base-Backbone interact. energy: -0.131 local terms energy: -121.922643 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -375.807216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.807216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.985060 (E_RNA) where: Base-Base interactions energy: -247.406 where: short stacking energy: -112.131 Base-Backbone interact. energy: -0.500 local terms energy: -128.078926 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -35.318 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: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -381.950079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.950079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.256526 (E_RNA) where: Base-Base interactions energy: -258.420 where: short stacking energy: -118.529 Base-Backbone interact. energy: -0.083 local terms energy: -123.753735 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -361.053188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.053188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.250159 (E_RNA) where: Base-Base interactions energy: -247.748 where: short stacking energy: -112.668 Base-Backbone interact. energy: -0.125 local terms energy: -113.377101 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -357.016667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.016667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.267307 (E_RNA) where: Base-Base interactions energy: -239.731 where: short stacking energy: -109.993 Base-Backbone interact. energy: -0.017 local terms energy: -117.519710 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -34.261 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -333.468472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.468472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.674833 (E_RNA) where: Base-Base interactions energy: -223.835 where: short stacking energy: -97.738 Base-Backbone interact. energy: -0.427 local terms energy: -109.413080 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -30.246 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -350.212331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.212331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.359152 (E_RNA) where: Base-Base interactions energy: -245.608 where: short stacking energy: -101.487 Base-Backbone interact. energy: -0.138 local terms energy: -104.612954 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -32.223 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: 134 Temperature: 1.300000 Total energy: -324.966082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.966082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.283340 (E_RNA) where: Base-Base interactions energy: -220.656 where: short stacking energy: -91.741 Base-Backbone interact. energy: -0.191 local terms energy: -104.435673 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -26.716 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -329.207875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.207875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.112747 (E_RNA) where: Base-Base interactions energy: -223.555 where: short stacking energy: -97.658 Base-Backbone interact. energy: -0.201 local terms energy: -106.357459 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -29.956 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -393.960827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.960827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.310279 (E_RNA) where: Base-Base interactions energy: -266.582 where: short stacking energy: -128.356 Base-Backbone interact. energy: -0.331 local terms energy: -127.396769 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -395.051316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.051316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.230473 (E_RNA) where: Base-Base interactions energy: -269.496 where: short stacking energy: -130.347 Base-Backbone interact. energy: -0.052 local terms energy: -125.682281 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -37.686 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: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -390.334396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.334396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.517731 (E_RNA) where: Base-Base interactions energy: -264.360 where: short stacking energy: -116.273 Base-Backbone interact. energy: -0.004 local terms energy: -126.153856 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -39.419 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: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -367.977990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.977990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.141735 (E_RNA) where: Base-Base interactions energy: -249.504 where: short stacking energy: -114.590 Base-Backbone interact. energy: -0.015 local terms energy: -118.623246 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -364.887395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.887395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.198009 (E_RNA) where: Base-Base interactions energy: -246.079 where: short stacking energy: -111.728 Base-Backbone interact. energy: -0.013 local terms energy: -119.105878 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -36.467 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: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -353.493544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.493544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.862907 (E_RNA) where: Base-Base interactions energy: -236.000 where: short stacking energy: -99.463 Base-Backbone interact. energy: 1.906 local terms energy: -119.769392 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -33.341 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: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -362.887089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.887089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.001615 (E_RNA) where: Base-Base interactions energy: -253.244 where: short stacking energy: -111.855 Base-Backbone interact. energy: -0.570 local terms energy: -109.188488 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -32.838 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -345.976584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.976584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.320789 (E_RNA) where: Base-Base interactions energy: -231.971 where: short stacking energy: -106.749 Base-Backbone interact. energy: -0.098 local terms energy: -114.251477 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -329.692108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.692108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.800601 (E_RNA) where: Base-Base interactions energy: -215.710 where: short stacking energy: -97.782 Base-Backbone interact. energy: 0.704 local terms energy: -115.793718 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -29.659 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -326.667521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.667521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.953861 (E_RNA) where: Base-Base interactions energy: -221.507 where: short stacking energy: -98.499 Base-Backbone interact. energy: -0.578 local terms energy: -104.868700 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -392.424344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.424344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.451102 (E_RNA) where: Base-Base interactions energy: -265.609 where: short stacking energy: -120.134 Base-Backbone interact. energy: -0.012 local terms energy: -126.830107 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -391.655271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.655271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.007837 (E_RNA) where: Base-Base interactions energy: -266.900 where: short stacking energy: -119.878 Base-Backbone interact. energy: -0.283 local terms energy: -124.825326 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -36.997 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: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -377.995086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.995086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.299930 (E_RNA) where: Base-Base interactions energy: -266.592 where: short stacking energy: -119.703 Base-Backbone interact. energy: -0.003 local terms energy: -111.704831 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -34.967 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: 136 Temperature: 1.050000 Total energy: -376.596078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.596078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.780208 (E_RNA) where: Base-Base interactions energy: -256.631 where: short stacking energy: -114.136 Base-Backbone interact. energy: -0.364 local terms energy: -119.784685 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -38.142 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: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -369.100361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.100361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.666909 (E_RNA) where: Base-Base interactions energy: -252.579 where: short stacking energy: -122.268 Base-Backbone interact. energy: -1.189 local terms energy: -115.898882 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -36.206 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: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -342.610146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.610146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.121885 (E_RNA) where: Base-Base interactions energy: -231.275 where: short stacking energy: -99.119 Base-Backbone interact. energy: -0.144 local terms energy: -111.702405 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -33.365 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: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -337.506207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.506207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.027281 (E_RNA) where: Base-Base interactions energy: -234.831 where: short stacking energy: -101.851 Base-Backbone interact. energy: -0.153 local terms energy: -103.043484 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -30.145 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: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -337.479088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.479088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.737302 (E_RNA) where: Base-Base interactions energy: -231.609 where: short stacking energy: -100.425 Base-Backbone interact. energy: -0.679 local terms energy: -105.449584 where: bonds (distance) C4'-P energy: -11.789 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -33.002 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: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -325.866309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.866309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.039232 (E_RNA) where: Base-Base interactions energy: -235.530 where: short stacking energy: -105.418 Base-Backbone interact. energy: -0.048 local terms energy: -90.461268 where: bonds (distance) C4'-P energy: -12.444 bonds (distance) P-C4' energy: -13.067 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -29.523 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: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -333.730603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.730603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.910120 (E_RNA) where: Base-Base interactions energy: -231.030 where: short stacking energy: -99.882 Base-Backbone interact. energy: -0.572 local terms energy: -102.307274 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -30.197 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -393.420723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.420723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.437640 (E_RNA) where: Base-Base interactions energy: -272.976 where: short stacking energy: -117.514 Base-Backbone interact. energy: -0.073 local terms energy: -120.388089 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -32.620 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: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -389.100858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.100858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.157253 (E_RNA) where: Base-Base interactions energy: -266.916 where: short stacking energy: -117.956 Base-Backbone interact. energy: -1.054 local terms energy: -121.186795 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -33.318 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: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -383.941508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.941508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.126834 (E_RNA) where: Base-Base interactions energy: -261.066 where: short stacking energy: -116.176 Base-Backbone interact. energy: -0.028 local terms energy: -123.032729 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -378.201690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.201690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.568038 (E_RNA) where: Base-Base interactions energy: -249.558 where: short stacking energy: -108.815 Base-Backbone interact. energy: -0.016 local terms energy: -128.993398 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -36.205 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: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -366.921043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.921043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.050834 (E_RNA) where: Base-Base interactions energy: -256.990 where: short stacking energy: -118.173 Base-Backbone interact. energy: 1.923 local terms energy: -111.983807 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -31.627 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: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -356.716290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.716290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.771877 (E_RNA) where: Base-Base interactions energy: -246.481 where: short stacking energy: -110.341 Base-Backbone interact. energy: -0.011 local terms energy: -110.280102 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -32.821 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: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -358.775277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.775277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.093997 (E_RNA) where: Base-Base interactions energy: -244.074 where: short stacking energy: -111.627 Base-Backbone interact. energy: -0.437 local terms energy: -114.583100 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -36.216 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: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -341.223890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.223890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.545377 (E_RNA) where: Base-Base interactions energy: -234.882 where: short stacking energy: -109.472 Base-Backbone interact. energy: -0.000 local terms energy: -106.663223 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -29.527 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: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -340.914130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.914130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.147672 (E_RNA) where: Base-Base interactions energy: -220.516 where: short stacking energy: -93.958 Base-Backbone interact. energy: -0.044 local terms energy: -120.587490 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -33.086 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -313.303586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.303586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.462969 (E_RNA) where: Base-Base interactions energy: -211.503 where: short stacking energy: -85.621 Base-Backbone interact. energy: -0.231 local terms energy: -101.729182 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -28.132 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: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -395.488252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.488252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.742719 (E_RNA) where: Base-Base interactions energy: -270.956 where: short stacking energy: -125.208 Base-Backbone interact. energy: -0.644 local terms energy: -124.142203 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -35.062 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -386.014297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.014297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.399790 (E_RNA) where: Base-Base interactions energy: -257.153 where: short stacking energy: -116.934 Base-Backbone interact. energy: -0.019 local terms energy: -129.227751 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -384.356596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.356596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.387123 (E_RNA) where: Base-Base interactions energy: -262.639 where: short stacking energy: -117.847 Base-Backbone interact. energy: -0.782 local terms energy: -120.966773 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -361.941092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.941092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.089331 (E_RNA) where: Base-Base interactions energy: -239.675 where: short stacking energy: -110.751 Base-Backbone interact. energy: -0.000 local terms energy: -122.414332 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -33.373 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: 138 Temperature: 1.100000 Total energy: -358.420563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.420563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.448151 (E_RNA) where: Base-Base interactions energy: -247.559 where: short stacking energy: -108.942 Base-Backbone interact. energy: -0.330 local terms energy: -111.558904 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -35.045 Dist. restrs. and SS energy: 1.028 (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: 138 Temperature: 1.150000 Total energy: -355.076851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.076851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.384340 (E_RNA) where: Base-Base interactions energy: -243.448 where: short stacking energy: -101.756 Base-Backbone interact. energy: -0.757 local terms energy: -111.180182 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -33.485 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: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -352.140243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.140243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.339354 (E_RNA) where: Base-Base interactions energy: -239.364 where: short stacking energy: -102.942 Base-Backbone interact. energy: -0.069 local terms energy: -112.906295 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -33.890 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -345.231605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.231605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.904120 (E_RNA) where: Base-Base interactions energy: -233.944 where: short stacking energy: -99.884 Base-Backbone interact. energy: -0.441 local terms energy: -111.518990 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -36.283 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -338.401467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.401467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.524828 (E_RNA) where: Base-Base interactions energy: -230.185 where: short stacking energy: -103.888 Base-Backbone interact. energy: -0.357 local terms energy: -107.982525 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -30.820 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -302.904973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.904973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.240613 (E_RNA) where: Base-Base interactions energy: -212.915 where: short stacking energy: -92.216 Base-Backbone interact. energy: -0.211 local terms energy: -90.114242 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -23.994 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -402.371378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.371378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.424805 (E_RNA) where: Base-Base interactions energy: -285.977 where: short stacking energy: -122.932 Base-Backbone interact. energy: -0.037 local terms energy: -116.410445 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -34.707 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: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -371.913048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.913048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.262081 (E_RNA) where: Base-Base interactions energy: -251.402 where: short stacking energy: -114.386 Base-Backbone interact. energy: -0.580 local terms energy: -120.279842 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -32.441 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -380.119104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.119104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.138878 (E_RNA) where: Base-Base interactions energy: -252.795 where: short stacking energy: -116.515 Base-Backbone interact. energy: -0.044 local terms energy: -127.299079 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -388.474647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.474647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.512397 (E_RNA) where: Base-Base interactions energy: -271.153 where: short stacking energy: -120.522 Base-Backbone interact. energy: -0.006 local terms energy: -117.353203 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -35.915 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: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -359.820379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.820379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.190498 (E_RNA) where: Base-Base interactions energy: -232.776 where: short stacking energy: -104.805 Base-Backbone interact. energy: -0.064 local terms energy: -127.350654 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -359.459960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.459960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.552522 (E_RNA) where: Base-Base interactions energy: -241.428 where: short stacking energy: -114.171 Base-Backbone interact. energy: -0.008 local terms energy: -118.116528 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -32.963 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: 139 Temperature: 1.200000 Total energy: -353.909227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.909227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.077285 (E_RNA) where: Base-Base interactions energy: -231.323 where: short stacking energy: -96.561 Base-Backbone interact. energy: -0.098 local terms energy: -122.656850 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -336.744008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.744008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.859809 (E_RNA) where: Base-Base interactions energy: -231.493 where: short stacking energy: -98.023 Base-Backbone interact. energy: 0.061 local terms energy: -105.427371 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -29.587 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: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -330.041310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.041310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.422002 (E_RNA) where: Base-Base interactions energy: -230.955 where: short stacking energy: -99.685 Base-Backbone interact. energy: 0.644 local terms energy: -100.111143 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -32.991 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -329.378056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.378056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.465635 (E_RNA) where: Base-Base interactions energy: -231.036 where: short stacking energy: -104.526 Base-Backbone interact. energy: -0.036 local terms energy: -98.393299 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -6.275 tors. eta vs tors. theta energy: -31.080 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: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -389.608300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.608300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.905706 (E_RNA) where: Base-Base interactions energy: -260.604 where: short stacking energy: -118.359 Base-Backbone interact. energy: -0.019 local terms energy: -129.282537 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -38.502 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: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -391.841873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.841873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.042628 (E_RNA) where: Base-Base interactions energy: -268.112 where: short stacking energy: -120.594 Base-Backbone interact. energy: -0.900 local terms energy: -123.030245 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -32.415 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -396.635912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.635912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.701683 (E_RNA) where: Base-Base interactions energy: -268.814 where: short stacking energy: -123.856 Base-Backbone interact. energy: -1.081 local terms energy: -126.806682 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -39.520 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: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -363.733980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.733980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.073982 (E_RNA) where: Base-Base interactions energy: -249.050 where: short stacking energy: -106.234 Base-Backbone interact. energy: -0.178 local terms energy: -114.845719 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -36.141 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: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -357.385377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.385377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.772021 (E_RNA) where: Base-Base interactions energy: -242.468 where: short stacking energy: -112.132 Base-Backbone interact. energy: -0.008 local terms energy: -115.295338 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -29.943 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: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -360.860551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.860551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.913133 (E_RNA) where: Base-Base interactions energy: -252.953 where: short stacking energy: -110.603 Base-Backbone interact. energy: -0.183 local terms energy: -107.777194 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -36.020 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: 140 Temperature: 1.200000 Total energy: -349.221580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.221580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.361185 (E_RNA) where: Base-Base interactions energy: -238.843 where: short stacking energy: -107.638 Base-Backbone interact. energy: -0.021 local terms energy: -110.496474 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -33.391 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -353.162637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.162637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.329537 (E_RNA) where: Base-Base interactions energy: -241.119 where: short stacking energy: -102.039 Base-Backbone interact. energy: -0.466 local terms energy: -111.744403 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -28.202 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: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -331.325455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.325455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.490237 (E_RNA) where: Base-Base interactions energy: -227.773 where: short stacking energy: -101.664 Base-Backbone interact. energy: -0.457 local terms energy: -103.260536 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -33.226 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: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -313.957978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.957978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.830684 (E_RNA) where: Base-Base interactions energy: -215.657 where: short stacking energy: -95.805 Base-Backbone interact. energy: -0.669 local terms energy: -98.505206 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -30.845 Dist. restrs. and SS energy: 0.873 (S_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: 141 Temperature: 0.900000 Total energy: -395.070730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.070730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.199628 (E_RNA) where: Base-Base interactions energy: -273.958 where: short stacking energy: -123.707 Base-Backbone interact. energy: -0.011 local terms energy: -121.231042 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -391.101710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.101710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.265781 (E_RNA) where: Base-Base interactions energy: -264.304 where: short stacking energy: -122.960 Base-Backbone interact. energy: -0.013 local terms energy: -126.948503 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -36.615 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: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -367.903174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.903174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.012054 (E_RNA) where: Base-Base interactions energy: -248.166 where: short stacking energy: -111.309 Base-Backbone interact. energy: -0.280 local terms energy: -119.565798 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -34.608 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: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -363.247138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.247138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.319973 (E_RNA) where: Base-Base interactions energy: -245.213 where: short stacking energy: -109.530 Base-Backbone interact. energy: -0.471 local terms energy: -117.636203 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -371.410811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.410811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.525365 (E_RNA) where: Base-Base interactions energy: -253.019 where: short stacking energy: -111.347 Base-Backbone interact. energy: 1.013 local terms energy: -119.519009 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -34.747 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: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -354.212374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.212374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.229114 (E_RNA) where: Base-Base interactions energy: -240.173 where: short stacking energy: -109.467 Base-Backbone interact. energy: -0.073 local terms energy: -113.983265 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -32.861 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -343.507845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.507845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.084368 (E_RNA) where: Base-Base interactions energy: -239.521 where: short stacking energy: -103.962 Base-Backbone interact. energy: -0.007 local terms energy: -104.556954 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -339.847924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.847924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.143788 (E_RNA) where: Base-Base interactions energy: -234.319 where: short stacking energy: -103.924 Base-Backbone interact. energy: -0.001 local terms energy: -105.824475 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -32.356 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: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -337.687647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.687647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.315500 (E_RNA) where: Base-Base interactions energy: -226.921 where: short stacking energy: -99.716 Base-Backbone interact. energy: -0.023 local terms energy: -111.371869 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -32.027 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: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -315.546143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.546143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.893058 (E_RNA) where: Base-Base interactions energy: -218.520 where: short stacking energy: -95.704 Base-Backbone interact. energy: -0.500 local terms energy: -96.873387 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -26.339 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: 142 Temperature: 0.900000 Total energy: -396.692678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.692678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.903590 (E_RNA) where: Base-Base interactions energy: -267.125 where: short stacking energy: -119.749 Base-Backbone interact. energy: -0.070 local terms energy: -129.709005 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -384.879963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.879963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.058564 (E_RNA) where: Base-Base interactions energy: -267.126 where: short stacking energy: -122.943 Base-Backbone interact. energy: -0.917 local terms energy: -117.016061 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -38.279 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: 142 Temperature: 1.000000 Total energy: -385.476685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.476685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.652168 (E_RNA) where: Base-Base interactions energy: -268.453 where: short stacking energy: -121.118 Base-Backbone interact. energy: -0.014 local terms energy: -117.185139 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -374.140621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.140621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.252630 (E_RNA) where: Base-Base interactions energy: -260.183 where: short stacking energy: -115.775 Base-Backbone interact. energy: 0.114 local terms energy: -114.183777 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -354.587744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.587744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.016838 (E_RNA) where: Base-Base interactions energy: -245.857 where: short stacking energy: -116.574 Base-Backbone interact. energy: -0.880 local terms energy: -108.279257 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -355.491727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.491727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.843140 (E_RNA) where: Base-Base interactions energy: -244.096 where: short stacking energy: -107.146 Base-Backbone interact. energy: -0.001 local terms energy: -111.746094 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -349.965629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.965629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.601081 (E_RNA) where: Base-Base interactions energy: -238.654 where: short stacking energy: -109.382 Base-Backbone interact. energy: -0.917 local terms energy: -111.030007 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -30.449 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -346.156863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.156863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.441121 (E_RNA) where: Base-Base interactions energy: -231.839 where: short stacking energy: -102.903 Base-Backbone interact. energy: -0.297 local terms energy: -114.305356 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -30.126 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -335.064632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.064632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.435862 (E_RNA) where: Base-Base interactions energy: -238.229 where: short stacking energy: -101.256 Base-Backbone interact. energy: -0.006 local terms energy: -97.200655 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -332.288118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.288118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.779065 (E_RNA) where: Base-Base interactions energy: -225.862 where: short stacking energy: -100.114 Base-Backbone interact. energy: 0.078 local terms energy: -106.995293 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -34.210 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: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -396.142738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.142738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.268799 (E_RNA) where: Base-Base interactions energy: -270.531 where: short stacking energy: -116.484 Base-Backbone interact. energy: -0.004 local terms energy: -125.734588 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -33.099 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: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -382.748073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.748073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.988880 (E_RNA) where: Base-Base interactions energy: -271.674 where: short stacking energy: -125.150 Base-Backbone interact. energy: -0.330 local terms energy: -110.985402 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -34.554 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -384.498125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.498125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.584859 (E_RNA) where: Base-Base interactions energy: -253.524 where: short stacking energy: -111.555 Base-Backbone interact. energy: -0.402 local terms energy: -130.658616 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -382.386944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.386944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.646594 (E_RNA) where: Base-Base interactions energy: -263.017 where: short stacking energy: -120.101 Base-Backbone interact. energy: -0.609 local terms energy: -119.020360 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -358.737961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.737961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.017952 (E_RNA) where: Base-Base interactions energy: -242.498 where: short stacking energy: -102.261 Base-Backbone interact. energy: -0.072 local terms energy: -116.448186 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -344.746013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.746013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.995269 (E_RNA) where: Base-Base interactions energy: -236.671 where: short stacking energy: -104.649 Base-Backbone interact. energy: -0.114 local terms energy: -108.210055 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -31.059 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: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -351.263910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.263910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.537361 (E_RNA) where: Base-Base interactions energy: -238.458 where: short stacking energy: -100.692 Base-Backbone interact. energy: -0.105 local terms energy: -112.973600 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -31.398 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -338.192222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.192222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.435434 (E_RNA) where: Base-Base interactions energy: -233.889 where: short stacking energy: -101.556 Base-Backbone interact. energy: 0.634 local terms energy: -105.181167 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -30.159 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -334.958656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.958656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.768548 (E_RNA) where: Base-Base interactions energy: -223.344 where: short stacking energy: -102.301 Base-Backbone interact. energy: -0.108 local terms energy: -112.316640 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -328.305363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.305363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.441493 (E_RNA) where: Base-Base interactions energy: -219.579 where: short stacking energy: -94.895 Base-Backbone interact. energy: -0.712 local terms energy: -108.150436 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -27.212 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: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -402.641569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.641569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.909923 (E_RNA) where: Base-Base interactions energy: -270.725 where: short stacking energy: -116.496 Base-Backbone interact. energy: -0.663 local terms energy: -131.521964 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -386.527123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.527123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.715942 (E_RNA) where: Base-Base interactions energy: -261.711 where: short stacking energy: -120.250 Base-Backbone interact. energy: -0.010 local terms energy: -124.994734 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -35.510 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: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -394.147418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.147418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.425056 (E_RNA) where: Base-Base interactions energy: -263.951 where: short stacking energy: -111.133 Base-Backbone interact. energy: -0.017 local terms energy: -130.456893 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -380.717566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.717566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.751881 (E_RNA) where: Base-Base interactions energy: -253.688 where: short stacking energy: -110.155 Base-Backbone interact. energy: -0.011 local terms energy: -127.053095 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -34.939 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -360.499268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.499268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.689971 (E_RNA) where: Base-Base interactions energy: -245.035 where: short stacking energy: -111.176 Base-Backbone interact. energy: -0.324 local terms energy: -115.331098 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -29.217 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: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -347.297504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.297504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.434707 (E_RNA) where: Base-Base interactions energy: -240.723 where: short stacking energy: -103.609 Base-Backbone interact. energy: 0.275 local terms energy: -106.986372 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -31.383 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -341.497297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.497297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.574961 (E_RNA) where: Base-Base interactions energy: -237.179 where: short stacking energy: -91.386 Base-Backbone interact. energy: -0.101 local terms energy: -104.295775 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -29.158 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: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -343.000716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.000716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.327600 (E_RNA) where: Base-Base interactions energy: -230.755 where: short stacking energy: -98.493 Base-Backbone interact. energy: -0.159 local terms energy: -112.414220 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -30.657 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: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -328.902650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.902650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.217989 (E_RNA) where: Base-Base interactions energy: -229.166 where: short stacking energy: -93.886 Base-Backbone interact. energy: -0.059 local terms energy: -99.993040 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -30.677 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: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -313.163609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.163609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.623476 (E_RNA) where: Base-Base interactions energy: -222.368 where: short stacking energy: -95.613 Base-Backbone interact. energy: 1.569 local terms energy: -92.824770 where: bonds (distance) C4'-P energy: -7.730 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -27.655 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -393.601459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.601459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.783153 (E_RNA) where: Base-Base interactions energy: -268.830 where: short stacking energy: -121.856 Base-Backbone interact. energy: -0.284 local terms energy: -124.669238 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -38.660 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: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -379.366336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.366336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.477744 (E_RNA) where: Base-Base interactions energy: -258.231 where: short stacking energy: -114.008 Base-Backbone interact. energy: -0.001 local terms energy: -121.245881 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -34.785 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: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -379.071834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.071834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.374822 (E_RNA) where: Base-Base interactions energy: -259.260 where: short stacking energy: -116.416 Base-Backbone interact. energy: -0.009 local terms energy: -120.106223 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -365.405843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.405843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.628612 (E_RNA) where: Base-Base interactions energy: -252.004 where: short stacking energy: -111.560 Base-Backbone interact. energy: -0.007 local terms energy: -113.618186 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -34.502 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: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -356.503091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.503091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.818830 (E_RNA) where: Base-Base interactions energy: -245.625 where: short stacking energy: -110.492 Base-Backbone interact. energy: -0.002 local terms energy: -111.191881 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -32.877 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -354.804518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.804518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.499315 (E_RNA) where: Base-Base interactions energy: -242.741 where: short stacking energy: -105.292 Base-Backbone interact. energy: -0.175 local terms energy: -112.582726 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -35.471 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: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -337.932651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.932651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.079131 (E_RNA) where: Base-Base interactions energy: -229.345 where: short stacking energy: -105.169 Base-Backbone interact. energy: -0.033 local terms energy: -108.701474 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -33.789 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -337.300506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.300506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.432553 (E_RNA) where: Base-Base interactions energy: -236.253 where: short stacking energy: -94.501 Base-Backbone interact. energy: -0.632 local terms energy: -100.547250 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -14.379 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -28.522 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: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -341.754843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.754843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.421194 (E_RNA) where: Base-Base interactions energy: -228.640 where: short stacking energy: -102.954 Base-Backbone interact. energy: -0.013 local terms energy: -113.768275 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -32.725 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: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -326.445315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.445315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.554849 (E_RNA) where: Base-Base interactions energy: -218.734 where: short stacking energy: -97.971 Base-Backbone interact. energy: -0.440 local terms energy: -107.380271 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -27.413 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -383.501986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.501986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.635271 (E_RNA) where: Base-Base interactions energy: -256.919 where: short stacking energy: -118.136 Base-Backbone interact. energy: -0.013 local terms energy: -126.702668 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -387.366899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.366899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.678809 (E_RNA) where: Base-Base interactions energy: -262.852 where: short stacking energy: -118.460 Base-Backbone interact. energy: -0.003 local terms energy: -124.823606 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -382.195075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.195075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.251884 (E_RNA) where: Base-Base interactions energy: -257.763 where: short stacking energy: -117.531 Base-Backbone interact. energy: -1.496 local terms energy: -122.993031 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -355.766120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.766120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.771629 (E_RNA) where: Base-Base interactions energy: -242.623 where: short stacking energy: -107.572 Base-Backbone interact. energy: -0.310 local terms energy: -112.838695 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -32.113 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -363.891083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.891083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.985911 (E_RNA) where: Base-Base interactions energy: -249.335 where: short stacking energy: -113.114 Base-Backbone interact. energy: -0.159 local terms energy: -114.492229 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -37.989 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: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -351.395973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.395973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.543568 (E_RNA) where: Base-Base interactions energy: -245.527 where: short stacking energy: -114.516 Base-Backbone interact. energy: -1.140 local terms energy: -104.876362 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -33.101 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: 146 Temperature: 1.200000 Total energy: -340.772454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.772454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.878677 (E_RNA) where: Base-Base interactions energy: -234.461 where: short stacking energy: -105.870 Base-Backbone interact. energy: -0.001 local terms energy: -106.416528 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -33.434 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -335.504396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.504396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.246256 (E_RNA) where: Base-Base interactions energy: -222.898 where: short stacking energy: -107.410 Base-Backbone interact. energy: -0.580 local terms energy: -112.768508 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -30.379 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -325.423831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.423831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.849793 (E_RNA) where: Base-Base interactions energy: -219.534 where: short stacking energy: -96.427 Base-Backbone interact. energy: -0.012 local terms energy: -106.303510 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -31.680 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -311.713501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.713501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.463241 (E_RNA) where: Base-Base interactions energy: -208.112 where: short stacking energy: -93.431 Base-Backbone interact. energy: -0.393 local terms energy: -103.958116 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -28.723 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -403.930213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.930213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.010267 (E_RNA) where: Base-Base interactions energy: -276.378 where: short stacking energy: -123.029 Base-Backbone interact. energy: -1.652 local terms energy: -125.980522 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -376.645296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.645296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.810356 (E_RNA) where: Base-Base interactions energy: -260.314 where: short stacking energy: -115.637 Base-Backbone interact. energy: 3.269 local terms energy: -119.765114 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -372.547383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.547383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.629826 (E_RNA) where: Base-Base interactions energy: -258.194 where: short stacking energy: -116.590 Base-Backbone interact. energy: -0.317 local terms energy: -114.118917 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -373.206820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.206820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.402117 (E_RNA) where: Base-Base interactions energy: -247.731 where: short stacking energy: -107.526 Base-Backbone interact. energy: -0.007 local terms energy: -125.664094 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -34.163 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: 147 Temperature: 1.100000 Total energy: -349.455878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.455878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.879953 (E_RNA) where: Base-Base interactions energy: -244.346 where: short stacking energy: -102.453 Base-Backbone interact. energy: -0.181 local terms energy: -105.352765 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -31.549 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -355.483577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.483577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.985814 (E_RNA) where: Base-Base interactions energy: -242.645 where: short stacking energy: -105.827 Base-Backbone interact. energy: 0.416 local terms energy: -113.756452 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -27.896 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -349.974057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.974057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.365890 (E_RNA) where: Base-Base interactions energy: -240.269 where: short stacking energy: -99.418 Base-Backbone interact. energy: -0.011 local terms energy: -110.085630 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -31.144 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: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -318.153601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.153601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.695310 (E_RNA) where: Base-Base interactions energy: -214.383 where: short stacking energy: -88.437 Base-Backbone interact. energy: -0.044 local terms energy: -104.267808 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -28.250 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -314.046284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.046284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.372167 (E_RNA) where: Base-Base interactions energy: -210.219 where: short stacking energy: -85.596 Base-Backbone interact. energy: -0.213 local terms energy: -103.940093 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -25.514 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: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -330.242591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.242591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.344357 (E_RNA) where: Base-Base interactions energy: -225.310 where: short stacking energy: -99.252 Base-Backbone interact. energy: -0.077 local terms energy: -104.956705 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -33.181 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: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -390.952885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.952885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.113283 (E_RNA) where: Base-Base interactions energy: -267.292 where: short stacking energy: -119.932 Base-Backbone interact. energy: -0.008 local terms energy: -123.813215 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -389.151238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.151238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.200331 (E_RNA) where: Base-Base interactions energy: -268.839 where: short stacking energy: -117.676 Base-Backbone interact. energy: -0.590 local terms energy: -119.770966 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -34.780 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: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -378.906086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.906086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.995936 (E_RNA) where: Base-Base interactions energy: -250.948 where: short stacking energy: -112.930 Base-Backbone interact. energy: -0.285 local terms energy: -127.763154 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -369.766511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.766511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.848884 (E_RNA) where: Base-Base interactions energy: -248.129 where: short stacking energy: -116.079 Base-Backbone interact. energy: -0.003 local terms energy: -121.717407 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -355.808313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.808313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.905455 (E_RNA) where: Base-Base interactions energy: -238.433 where: short stacking energy: -95.270 Base-Backbone interact. energy: -0.075 local terms energy: -117.397899 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -31.283 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -349.065343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.065343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.427538 (E_RNA) where: Base-Base interactions energy: -239.083 where: short stacking energy: -104.425 Base-Backbone interact. energy: -0.585 local terms energy: -109.760128 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -31.170 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: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -335.126274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.126274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.321723 (E_RNA) where: Base-Base interactions energy: -239.022 where: short stacking energy: -109.326 Base-Backbone interact. energy: -0.732 local terms energy: -95.568159 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -29.667 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -338.340331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.340331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.993520 (E_RNA) where: Base-Base interactions energy: -236.373 where: short stacking energy: -96.278 Base-Backbone interact. energy: -0.082 local terms energy: -102.538662 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -29.182 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: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -344.515641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.515641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.715333 (E_RNA) where: Base-Base interactions energy: -239.428 where: short stacking energy: -113.665 Base-Backbone interact. energy: -0.020 local terms energy: -105.266898 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -287.490071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.490071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.308477 (E_RNA) where: Base-Base interactions energy: -199.647 where: short stacking energy: -88.430 Base-Backbone interact. energy: -0.159 local terms energy: -91.502089 where: bonds (distance) C4'-P energy: -11.542 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -24.465 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -389.981762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.981762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.029790 (E_RNA) where: Base-Base interactions energy: -270.927 where: short stacking energy: -116.658 Base-Backbone interact. energy: -2.361 local terms energy: -116.741683 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -380.579796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.579796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.671673 (E_RNA) where: Base-Base interactions energy: -257.626 where: short stacking energy: -117.926 Base-Backbone interact. energy: -0.071 local terms energy: -122.974838 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -35.114 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: 149 Temperature: 1.000000 Total energy: -383.581275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.581275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.773076 (E_RNA) where: Base-Base interactions energy: -261.749 where: short stacking energy: -113.298 Base-Backbone interact. energy: -0.484 local terms energy: -121.539899 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -371.975999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.975999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.208666 (E_RNA) where: Base-Base interactions energy: -254.451 where: short stacking energy: -114.843 Base-Backbone interact. energy: -0.003 local terms energy: -117.754972 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -35.819 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -370.766788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.766788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.960918 (E_RNA) where: Base-Base interactions energy: -249.851 where: short stacking energy: -106.275 Base-Backbone interact. energy: -0.065 local terms energy: -121.045077 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -31.718 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -349.055115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.055115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.441730 (E_RNA) where: Base-Base interactions energy: -235.425 where: short stacking energy: -100.379 Base-Backbone interact. energy: -0.080 local terms energy: -113.937562 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -33.717 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: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -342.314668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.314668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.353063 (E_RNA) where: Base-Base interactions energy: -233.096 where: short stacking energy: -105.540 Base-Backbone interact. energy: -0.229 local terms energy: -109.028030 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -30.678 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: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -351.823420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.823420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.107491 (E_RNA) where: Base-Base interactions energy: -248.437 where: short stacking energy: -108.843 Base-Backbone interact. energy: -0.135 local terms energy: -103.535106 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -330.943803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.943803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.399468 (E_RNA) where: Base-Base interactions energy: -233.673 where: short stacking energy: -101.649 Base-Backbone interact. energy: -0.100 local terms energy: -97.627156 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -25.433 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: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -307.633345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.633345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.115573 (E_RNA) where: Base-Base interactions energy: -207.207 where: short stacking energy: -86.616 Base-Backbone interact. energy: -0.189 local terms energy: -101.719863 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -29.967 Dist. restrs. and SS energy: 1.482 (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: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -391.320148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.320148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.502702 (E_RNA) where: Base-Base interactions energy: -259.122 where: short stacking energy: -116.884 Base-Backbone interact. energy: -0.744 local terms energy: -131.637060 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -36.978 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: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -380.499577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.499577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.587788 (E_RNA) where: Base-Base interactions energy: -257.902 where: short stacking energy: -114.943 Base-Backbone interact. energy: -0.608 local terms energy: -122.078487 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -35.177 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: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -375.595274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.595274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.767334 (E_RNA) where: Base-Base interactions energy: -248.082 where: short stacking energy: -109.311 Base-Backbone interact. energy: -0.002 local terms energy: -127.683503 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -36.249 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: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -374.601940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.601940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.743238 (E_RNA) where: Base-Base interactions energy: -259.221 where: short stacking energy: -109.823 Base-Backbone interact. energy: -0.202 local terms energy: -115.320081 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -35.355 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -362.041706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.041706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.377259 (E_RNA) where: Base-Base interactions energy: -239.028 where: short stacking energy: -118.359 Base-Backbone interact. energy: -0.539 local terms energy: -122.810530 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -33.024 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -366.138926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.138926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.430440 (E_RNA) where: Base-Base interactions energy: -241.888 where: short stacking energy: -105.496 Base-Backbone interact. energy: -0.887 local terms energy: -123.655062 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -29.735 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: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -343.505203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.505203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.585688 (E_RNA) where: Base-Base interactions energy: -230.679 where: short stacking energy: -97.579 Base-Backbone interact. energy: -0.004 local terms energy: -112.902922 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -338.771660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.771660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.850723 (E_RNA) where: Base-Base interactions energy: -230.988 where: short stacking energy: -100.099 Base-Backbone interact. energy: -0.064 local terms energy: -107.798415 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -333.397057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.397057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.561606 (E_RNA) where: Base-Base interactions energy: -231.487 where: short stacking energy: -101.443 Base-Backbone interact. energy: -0.001 local terms energy: -102.074062 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -33.437 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: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -326.321437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.321437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.172868 (E_RNA) where: Base-Base interactions energy: -224.599 where: short stacking energy: -96.555 Base-Backbone interact. energy: -0.149 local terms energy: -102.424911 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -30.148 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -401.997353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.997353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.057118 (E_RNA) where: Base-Base interactions energy: -274.208 where: short stacking energy: -129.880 Base-Backbone interact. energy: -0.692 local terms energy: -127.157313 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -395.051718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.051718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.105437 (E_RNA) where: Base-Base interactions energy: -268.945 where: short stacking energy: -119.070 Base-Backbone interact. energy: -0.315 local terms energy: -125.845216 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -36.658 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: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -379.991772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.991772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.216218 (E_RNA) where: Base-Base interactions energy: -258.174 where: short stacking energy: -111.621 Base-Backbone interact. energy: -1.115 local terms energy: -120.928094 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -31.178 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -372.937990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.937990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.414396 (E_RNA) where: Base-Base interactions energy: -243.711 where: short stacking energy: -107.628 Base-Backbone interact. energy: -0.003 local terms energy: -129.700629 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -37.441 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -363.603150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.603150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.739234 (E_RNA) where: Base-Base interactions energy: -244.479 where: short stacking energy: -104.796 Base-Backbone interact. energy: -0.583 local terms energy: -118.677475 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -352.724231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.724231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.873651 (E_RNA) where: Base-Base interactions energy: -244.009 where: short stacking energy: -105.540 Base-Backbone interact. energy: -0.998 local terms energy: -107.866757 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -353.145173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.145173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.722927 (E_RNA) where: Base-Base interactions energy: -234.632 where: short stacking energy: -110.738 Base-Backbone interact. energy: -0.003 local terms energy: -119.088256 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -35.233 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: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -309.672374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.672374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.773639 (E_RNA) where: Base-Base interactions energy: -218.297 where: short stacking energy: -96.931 Base-Backbone interact. energy: -0.613 local terms energy: -91.863700 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -25.796 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -336.364479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.364479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.411730 (E_RNA) where: Base-Base interactions energy: -232.368 where: short stacking energy: -93.381 Base-Backbone interact. energy: -0.295 local terms energy: -103.749232 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -27.008 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: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -339.560276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.560276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.772190 (E_RNA) where: Base-Base interactions energy: -228.400 where: short stacking energy: -100.033 Base-Backbone interact. energy: -0.166 local terms energy: -111.206411 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -27.953 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: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -392.958226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.958226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.174792 (E_RNA) where: Base-Base interactions energy: -265.261 where: short stacking energy: -121.926 Base-Backbone interact. energy: -0.178 local terms energy: -127.735514 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -36.696 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: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -383.822493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.822493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.008999 (E_RNA) where: Base-Base interactions energy: -262.180 where: short stacking energy: -116.616 Base-Backbone interact. energy: -0.720 local terms energy: -121.109380 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -37.736 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: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -376.526391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.526391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.646933 (E_RNA) where: Base-Base interactions energy: -256.552 where: short stacking energy: -118.322 Base-Backbone interact. energy: 0.634 local terms energy: -120.729610 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -35.399 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: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -370.813184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.813184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.079850 (E_RNA) where: Base-Base interactions energy: -248.541 where: short stacking energy: -116.429 Base-Backbone interact. energy: -0.150 local terms energy: -122.388743 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -35.988 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: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -359.796634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.796634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.122298 (E_RNA) where: Base-Base interactions energy: -240.179 where: short stacking energy: -104.559 Base-Backbone interact. energy: -0.331 local terms energy: -119.611967 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -369.046011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.046011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.221735 (E_RNA) where: Base-Base interactions energy: -258.565 where: short stacking energy: -117.469 Base-Backbone interact. energy: -0.148 local terms energy: -110.508716 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -34.972 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -343.018543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.018543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.057529 (E_RNA) where: Base-Base interactions energy: -234.617 where: short stacking energy: -106.539 Base-Backbone interact. energy: -0.644 local terms energy: -107.796786 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -31.255 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: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -339.331344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.331344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.425009 (E_RNA) where: Base-Base interactions energy: -225.237 where: short stacking energy: -92.914 Base-Backbone interact. energy: 1.289 local terms energy: -115.476427 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -339.044946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.044946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.502175 (E_RNA) where: Base-Base interactions energy: -233.763 where: short stacking energy: -104.783 Base-Backbone interact. energy: -0.686 local terms energy: -105.052960 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -35.120 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: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -306.673497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.673497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.922467 (E_RNA) where: Base-Base interactions energy: -207.878 where: short stacking energy: -87.556 Base-Backbone interact. energy: -0.175 local terms energy: -98.869763 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -23.634 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -394.991242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.991242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.301889 (E_RNA) where: Base-Base interactions energy: -264.085 where: short stacking energy: -122.771 Base-Backbone interact. energy: -0.028 local terms energy: -131.188260 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -379.420046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.420046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.420046 (E_RNA) where: Base-Base interactions energy: -258.099 where: short stacking energy: -106.550 Base-Backbone interact. energy: -0.068 local terms energy: -121.253344 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -33.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -383.302981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.302981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.309043 (E_RNA) where: Base-Base interactions energy: -254.753 where: short stacking energy: -112.937 Base-Backbone interact. energy: -0.253 local terms energy: -128.302550 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -36.515 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -366.055717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.055717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.391880 (E_RNA) where: Base-Base interactions energy: -246.874 where: short stacking energy: -109.300 Base-Backbone interact. energy: -0.100 local terms energy: -119.417525 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -371.806046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.806046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.229667 (E_RNA) where: Base-Base interactions energy: -258.150 where: short stacking energy: -111.470 Base-Backbone interact. energy: -0.945 local terms energy: -113.135101 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -353.662983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.662983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.674652 (E_RNA) where: Base-Base interactions energy: -238.981 where: short stacking energy: -102.314 Base-Backbone interact. energy: -0.366 local terms energy: -114.327136 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -29.467 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -336.467789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.467789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.536672 (E_RNA) where: Base-Base interactions energy: -226.942 where: short stacking energy: -90.887 Base-Backbone interact. energy: -1.082 local terms energy: -108.512915 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -27.228 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -331.921111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.921111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.112244 (E_RNA) where: Base-Base interactions energy: -227.534 where: short stacking energy: -99.565 Base-Backbone interact. energy: -0.605 local terms energy: -103.974060 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -28.923 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: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -339.585359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.585359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.432360 (E_RNA) where: Base-Base interactions energy: -227.991 where: short stacking energy: -105.970 Base-Backbone interact. energy: 1.174 local terms energy: -113.614785 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -31.919 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: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -305.548280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.548280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.035510 (E_RNA) where: Base-Base interactions energy: -208.093 where: short stacking energy: -78.611 Base-Backbone interact. energy: -0.047 local terms energy: -97.895970 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -25.545 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: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -394.809590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.809590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.002825 (E_RNA) where: Base-Base interactions energy: -272.232 where: short stacking energy: -126.415 Base-Backbone interact. energy: -1.375 local terms energy: -121.395862 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -385.289583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.289583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.497437 (E_RNA) where: Base-Base interactions energy: -262.991 where: short stacking energy: -119.506 Base-Backbone interact. energy: -0.280 local terms energy: -122.226758 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -37.317 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: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -379.993291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.993291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.359920 (E_RNA) where: Base-Base interactions energy: -255.442 where: short stacking energy: -118.510 Base-Backbone interact. energy: -1.144 local terms energy: -123.773643 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -367.742923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.742923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.029873 (E_RNA) where: Base-Base interactions energy: -251.833 where: short stacking energy: -110.130 Base-Backbone interact. energy: -0.012 local terms energy: -116.184777 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -361.334769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.334769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.461585 (E_RNA) where: Base-Base interactions energy: -241.018 where: short stacking energy: -113.089 Base-Backbone interact. energy: -0.018 local terms energy: -120.425553 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -33.557 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -360.203453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.203453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.276697 (E_RNA) where: Base-Base interactions energy: -242.264 where: short stacking energy: -113.655 Base-Backbone interact. energy: -0.013 local terms energy: -118.000546 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -342.478540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.478540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.065752 (E_RNA) where: Base-Base interactions energy: -236.594 where: short stacking energy: -102.764 Base-Backbone interact. energy: -0.370 local terms energy: -106.102149 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -30.918 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: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -334.550292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.550292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.983536 (E_RNA) where: Base-Base interactions energy: -227.545 where: short stacking energy: -106.453 Base-Backbone interact. energy: -0.280 local terms energy: -107.158212 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -31.996 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -325.115962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.115962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.310610 (E_RNA) where: Base-Base interactions energy: -229.344 where: short stacking energy: -101.285 Base-Backbone interact. energy: -0.001 local terms energy: -95.965743 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -10.415 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -30.598 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: 154 Temperature: 1.350000 Total energy: -326.462219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.462219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.703140 (E_RNA) where: Base-Base interactions energy: -219.706 where: short stacking energy: -94.215 Base-Backbone interact. energy: -0.031 local terms energy: -107.965684 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -32.775 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -393.780494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.780494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.874960 (E_RNA) where: Base-Base interactions energy: -269.321 where: short stacking energy: -122.997 Base-Backbone interact. energy: -0.000 local terms energy: -124.553466 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -38.061 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: 155 Temperature: 0.950000 Total energy: -379.491909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.491909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.616624 (E_RNA) where: Base-Base interactions energy: -251.091 where: short stacking energy: -111.559 Base-Backbone interact. energy: -0.012 local terms energy: -128.514345 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -371.306235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.306235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.613304 (E_RNA) where: Base-Base interactions energy: -251.085 where: short stacking energy: -109.875 Base-Backbone interact. energy: -0.229 local terms energy: -120.299155 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -32.859 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -375.320937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.320937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.320937 (E_RNA) where: Base-Base interactions energy: -251.702 where: short stacking energy: -113.184 Base-Backbone interact. energy: -0.296 local terms energy: -123.323513 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -388.584995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.584995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.627132 (E_RNA) where: Base-Base interactions energy: -265.847 where: short stacking energy: -119.676 Base-Backbone interact. energy: -0.068 local terms energy: -122.712437 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -352.716558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.716558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.062393 (E_RNA) where: Base-Base interactions energy: -244.962 where: short stacking energy: -107.899 Base-Backbone interact. energy: -0.035 local terms energy: -108.065109 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -346.001298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.001298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.342744 (E_RNA) where: Base-Base interactions energy: -243.560 where: short stacking energy: -106.749 Base-Backbone interact. energy: -0.024 local terms energy: -102.758470 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -29.419 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -334.635089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.635089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.655769 (E_RNA) where: Base-Base interactions energy: -236.478 where: short stacking energy: -94.159 Base-Backbone interact. energy: -0.190 local terms energy: -97.987525 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -334.992574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.992574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.254361 (E_RNA) where: Base-Base interactions energy: -237.555 where: short stacking energy: -105.858 Base-Backbone interact. energy: -0.967 local terms energy: -96.731898 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -26.328 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: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -324.735629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.735629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.637672 (E_RNA) where: Base-Base interactions energy: -220.731 where: short stacking energy: -98.612 Base-Backbone interact. energy: -0.002 local terms energy: -104.904654 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -27.789 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -395.230833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.230833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.429837 (E_RNA) where: Base-Base interactions energy: -273.520 where: short stacking energy: -124.094 Base-Backbone interact. energy: 0.396 local terms energy: -122.305963 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -392.689665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.689665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.823685 (E_RNA) where: Base-Base interactions energy: -261.192 where: short stacking energy: -117.680 Base-Backbone interact. energy: -0.000 local terms energy: -131.631865 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -38.965 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: 156 Temperature: 1.000000 Total energy: -384.242394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.242394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.304809 (E_RNA) where: Base-Base interactions energy: -255.650 where: short stacking energy: -107.485 Base-Backbone interact. energy: -0.226 local terms energy: -128.428781 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -372.803169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.803169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.973688 (E_RNA) where: Base-Base interactions energy: -261.525 where: short stacking energy: -117.219 Base-Backbone interact. energy: -0.022 local terms energy: -111.426870 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -36.254 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: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -358.007519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.007519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.433955 (E_RNA) where: Base-Base interactions energy: -254.415 where: short stacking energy: -109.156 Base-Backbone interact. energy: -0.002 local terms energy: -104.016427 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -32.923 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: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -360.160063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.160063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.280664 (E_RNA) where: Base-Base interactions energy: -248.943 where: short stacking energy: -102.451 Base-Backbone interact. energy: -0.705 local terms energy: -110.632842 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -32.511 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: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -332.891734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.891734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.088482 (E_RNA) where: Base-Base interactions energy: -236.863 where: short stacking energy: -106.091 Base-Backbone interact. energy: 0.069 local terms energy: -97.294497 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -26.126 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -338.939537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.939537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.296601 (E_RNA) where: Base-Base interactions energy: -231.173 where: short stacking energy: -106.406 Base-Backbone interact. energy: -0.054 local terms energy: -108.069479 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -28.865 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: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -311.022028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.022028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.219789 (E_RNA) where: Base-Base interactions energy: -213.103 where: short stacking energy: -94.963 Base-Backbone interact. energy: -0.241 local terms energy: -97.874908 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -12.541 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -27.374 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -289.060385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.060385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.141060 (E_RNA) where: Base-Base interactions energy: -198.535 where: short stacking energy: -81.056 Base-Backbone interact. energy: -0.237 local terms energy: -91.368710 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -21.336 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -392.105636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.105636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.243872 (E_RNA) where: Base-Base interactions energy: -269.577 where: short stacking energy: -114.220 Base-Backbone interact. energy: -0.943 local terms energy: -121.724544 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -32.983 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -390.815984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.815984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.069441 (E_RNA) where: Base-Base interactions energy: -260.422 where: short stacking energy: -121.131 Base-Backbone interact. energy: -1.088 local terms energy: -129.559203 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -39.223 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -378.374740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.374740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.550134 (E_RNA) where: Base-Base interactions energy: -258.702 where: short stacking energy: -116.986 Base-Backbone interact. energy: -0.004 local terms energy: -119.844191 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -374.342277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.342277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.717109 (E_RNA) where: Base-Base interactions energy: -253.097 where: short stacking energy: -110.633 Base-Backbone interact. energy: -0.116 local terms energy: -121.504136 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -369.140318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.140318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.313297 (E_RNA) where: Base-Base interactions energy: -244.316 where: short stacking energy: -117.274 Base-Backbone interact. energy: -0.001 local terms energy: -124.996286 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -33.517 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -355.565899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.565899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.901368 (E_RNA) where: Base-Base interactions energy: -238.397 where: short stacking energy: -105.613 Base-Backbone interact. energy: -0.042 local terms energy: -117.462291 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -32.995 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: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -343.782547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.782547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.031729 (E_RNA) where: Base-Base interactions energy: -227.648 where: short stacking energy: -100.983 Base-Backbone interact. energy: -0.004 local terms energy: -116.379064 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -28.345 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -333.313214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.313214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.516821 (E_RNA) where: Base-Base interactions energy: -230.313 where: short stacking energy: -89.206 Base-Backbone interact. energy: -0.543 local terms energy: -102.659894 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -6.075 tors. eta vs tors. theta energy: -30.296 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -346.482932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.482932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.626231 (E_RNA) where: Base-Base interactions energy: -236.058 where: short stacking energy: -110.407 Base-Backbone interact. energy: 0.186 local terms energy: -110.754674 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -33.781 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: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -298.560798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.560798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.794372 (E_RNA) where: Base-Base interactions energy: -201.412 where: short stacking energy: -73.905 Base-Backbone interact. energy: 0.298 local terms energy: -97.681042 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -21.160 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -396.768952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.768952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.880751 (E_RNA) where: Base-Base interactions energy: -274.053 where: short stacking energy: -123.194 Base-Backbone interact. energy: -0.173 local terms energy: -122.654594 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -392.454327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.454327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.807473 (E_RNA) where: Base-Base interactions energy: -262.564 where: short stacking energy: -121.332 Base-Backbone interact. energy: -0.013 local terms energy: -130.230952 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -38.211 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: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -385.196914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.196914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.320375 (E_RNA) where: Base-Base interactions energy: -262.345 where: short stacking energy: -121.124 Base-Backbone interact. energy: -0.637 local terms energy: -122.338693 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -32.278 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: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -363.271101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.271101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.370037 (E_RNA) where: Base-Base interactions energy: -257.051 where: short stacking energy: -118.154 Base-Backbone interact. energy: -0.633 local terms energy: -105.686331 where: bonds (distance) C4'-P energy: -11.848 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -362.534988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.534988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.786784 (E_RNA) where: Base-Base interactions energy: -256.442 where: short stacking energy: -113.625 Base-Backbone interact. energy: -0.184 local terms energy: -106.161095 where: bonds (distance) C4'-P energy: -12.051 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -34.916 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -370.999003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.999003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.251378 (E_RNA) where: Base-Base interactions energy: -254.126 where: short stacking energy: -107.522 Base-Backbone interact. energy: -0.019 local terms energy: -117.106741 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -34.573 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -328.117112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.117112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.397891 (E_RNA) where: Base-Base interactions energy: -229.316 where: short stacking energy: -102.081 Base-Backbone interact. energy: -0.062 local terms energy: -99.020474 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -27.597 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: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -343.624721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.624721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.172146 (E_RNA) where: Base-Base interactions energy: -236.379 where: short stacking energy: -104.424 Base-Backbone interact. energy: -0.080 local terms energy: -107.713173 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -31.331 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -331.704091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.704091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.038944 (E_RNA) where: Base-Base interactions energy: -225.565 where: short stacking energy: -94.907 Base-Backbone interact. energy: -0.227 local terms energy: -106.247072 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -33.434 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -330.038039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.038039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.301040 (E_RNA) where: Base-Base interactions energy: -226.161 where: short stacking energy: -105.279 Base-Backbone interact. energy: -0.037 local terms energy: -104.103832 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -34.540 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -398.837277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.837277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.046742 (E_RNA) where: Base-Base interactions energy: -266.082 where: short stacking energy: -121.046 Base-Backbone interact. energy: -1.921 local terms energy: -131.044109 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -388.537821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.537821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.618919 (E_RNA) where: Base-Base interactions energy: -261.365 where: short stacking energy: -120.482 Base-Backbone interact. energy: -0.092 local terms energy: -127.162342 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -387.654914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.654914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.073589 (E_RNA) where: Base-Base interactions energy: -265.734 where: short stacking energy: -112.266 Base-Backbone interact. energy: -0.213 local terms energy: -122.126968 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -35.310 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -367.716634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.716634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.440799 (E_RNA) where: Base-Base interactions energy: -246.001 where: short stacking energy: -116.313 Base-Backbone interact. energy: -0.017 local terms energy: -122.423382 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -356.521512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.521512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.655959 (E_RNA) where: Base-Base interactions energy: -250.467 where: short stacking energy: -108.945 Base-Backbone interact. energy: -0.177 local terms energy: -106.011612 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -13.416 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -359.324644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.324644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.601005 (E_RNA) where: Base-Base interactions energy: -242.830 where: short stacking energy: -101.790 Base-Backbone interact. energy: -0.160 local terms energy: -116.611148 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -32.706 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -352.327731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.327731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.532050 (E_RNA) where: Base-Base interactions energy: -241.723 where: short stacking energy: -108.996 Base-Backbone interact. energy: -0.227 local terms energy: -110.582342 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -32.706 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -355.790008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.790008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.876506 (E_RNA) where: Base-Base interactions energy: -237.886 where: short stacking energy: -105.429 Base-Backbone interact. energy: 0.400 local terms energy: -118.390636 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -31.893 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -348.126230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.126230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.201901 (E_RNA) where: Base-Base interactions energy: -243.761 where: short stacking energy: -106.706 Base-Backbone interact. energy: -0.105 local terms energy: -104.335381 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -34.270 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -333.965902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.965902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.013891 (E_RNA) where: Base-Base interactions energy: -226.726 where: short stacking energy: -111.634 Base-Backbone interact. energy: -0.004 local terms energy: -108.284209 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -29.400 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -395.947228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.947228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.992596 (E_RNA) where: Base-Base interactions energy: -259.118 where: short stacking energy: -115.608 Base-Backbone interact. energy: -0.551 local terms energy: -136.323157 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -38.138 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: 160 Temperature: 0.950000 Total energy: -394.394079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.394079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.535467 (E_RNA) where: Base-Base interactions energy: -265.333 where: short stacking energy: -114.389 Base-Backbone interact. energy: -0.105 local terms energy: -129.096891 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -34.284 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: 160 Temperature: 1.000000 Total energy: -388.254633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.254633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.311578 (E_RNA) where: Base-Base interactions energy: -259.722 where: short stacking energy: -116.511 Base-Backbone interact. energy: -1.713 local terms energy: -126.877265 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -38.852 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: 160 Temperature: 1.050000 Total energy: -365.930727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.930727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.974722 (E_RNA) where: Base-Base interactions energy: -247.758 where: short stacking energy: -103.790 Base-Backbone interact. energy: 1.770 local terms energy: -119.986695 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -33.443 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -364.237165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.237165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.590175 (E_RNA) where: Base-Base interactions energy: -244.164 where: short stacking energy: -112.929 Base-Backbone interact. energy: -0.008 local terms energy: -120.418170 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -35.533 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: 160 Temperature: 1.150000 Total energy: -363.261451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.261451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.597578 (E_RNA) where: Base-Base interactions energy: -255.240 where: short stacking energy: -99.880 Base-Backbone interact. energy: -0.109 local terms energy: -108.248466 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -348.159676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.159676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.292675 (E_RNA) where: Base-Base interactions energy: -244.887 where: short stacking energy: -107.171 Base-Backbone interact. energy: -0.011 local terms energy: -103.394606 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -30.492 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: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -333.324183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.324183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.969240 (E_RNA) where: Base-Base interactions energy: -230.996 where: short stacking energy: -97.420 Base-Backbone interact. energy: -0.036 local terms energy: -102.937560 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -27.509 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -341.930595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.930595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.084786 (E_RNA) where: Base-Base interactions energy: -234.401 where: short stacking energy: -102.733 Base-Backbone interact. energy: -0.106 local terms energy: -107.577131 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -32.987 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -335.921960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.921960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.145836 (E_RNA) where: Base-Base interactions energy: -222.875 where: short stacking energy: -101.454 Base-Backbone interact. energy: -0.035 local terms energy: -113.235386 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -29.773 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -395.897583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.897583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.149657 (E_RNA) where: Base-Base interactions energy: -267.024 where: short stacking energy: -117.390 Base-Backbone interact. energy: -0.634 local terms energy: -128.491851 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -387.545198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.545198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.057792 (E_RNA) where: Base-Base interactions energy: -258.289 where: short stacking energy: -120.242 Base-Backbone interact. energy: -0.026 local terms energy: -129.743112 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -35.420 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -379.360461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.360461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.410253 (E_RNA) where: Base-Base interactions energy: -260.004 where: short stacking energy: -110.090 Base-Backbone interact. energy: -0.013 local terms energy: -119.393193 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -35.974 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: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -373.021671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.021671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.201155 (E_RNA) where: Base-Base interactions energy: -256.580 where: short stacking energy: -112.425 Base-Backbone interact. energy: -0.361 local terms energy: -116.260187 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -32.119 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -365.463209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.463209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.682925 (E_RNA) where: Base-Base interactions energy: -250.359 where: short stacking energy: -104.766 Base-Backbone interact. energy: -0.003 local terms energy: -115.321240 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -32.519 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -367.586428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.586428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.901727 (E_RNA) where: Base-Base interactions energy: -241.498 where: short stacking energy: -112.743 Base-Backbone interact. energy: -1.010 local terms energy: -125.394114 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -36.384 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -344.372492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.372492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.446587 (E_RNA) where: Base-Base interactions energy: -232.499 where: short stacking energy: -102.093 Base-Backbone interact. energy: -0.734 local terms energy: -111.214177 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -26.801 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: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -345.166399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.166399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.343011 (E_RNA) where: Base-Base interactions energy: -231.396 where: short stacking energy: -98.670 Base-Backbone interact. energy: 0.979 local terms energy: -114.925188 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -32.090 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: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -327.368533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.368533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.806978 (E_RNA) where: Base-Base interactions energy: -221.463 where: short stacking energy: -94.487 Base-Backbone interact. energy: -0.598 local terms energy: -105.745649 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -32.466 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: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -320.437450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.437450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.739463 (E_RNA) where: Base-Base interactions energy: -219.116 where: short stacking energy: -94.797 Base-Backbone interact. energy: -0.205 local terms energy: -101.418179 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -26.625 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -393.091985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.091985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.269602 (E_RNA) where: Base-Base interactions energy: -266.685 where: short stacking energy: -115.601 Base-Backbone interact. energy: -0.029 local terms energy: -126.555677 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -36.719 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: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -393.162158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.162158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.282151 (E_RNA) where: Base-Base interactions energy: -261.738 where: short stacking energy: -119.605 Base-Backbone interact. energy: -0.647 local terms energy: -130.897250 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -371.989033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.989033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.229734 (E_RNA) where: Base-Base interactions energy: -254.009 where: short stacking energy: -109.193 Base-Backbone interact. energy: -0.194 local terms energy: -118.027185 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -34.543 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: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -362.601589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.601589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.089502 (E_RNA) where: Base-Base interactions energy: -244.012 where: short stacking energy: -106.587 Base-Backbone interact. energy: -0.021 local terms energy: -119.056960 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -33.586 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -368.734322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.734322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.879891 (E_RNA) where: Base-Base interactions energy: -242.036 where: short stacking energy: -111.729 Base-Backbone interact. energy: -0.066 local terms energy: -126.778034 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -34.793 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: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -351.274841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.274841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.341018 (E_RNA) where: Base-Base interactions energy: -240.482 where: short stacking energy: -101.756 Base-Backbone interact. energy: -0.448 local terms energy: -110.411460 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -31.400 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -345.012945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.012945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.189174 (E_RNA) where: Base-Base interactions energy: -236.783 where: short stacking energy: -104.742 Base-Backbone interact. energy: -0.695 local terms energy: -107.711573 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -34.028 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: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -350.795238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.795238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.199095 (E_RNA) where: Base-Base interactions energy: -232.037 where: short stacking energy: -94.490 Base-Backbone interact. energy: -0.009 local terms energy: -119.153178 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -33.707 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: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -341.514992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.514992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.671626 (E_RNA) where: Base-Base interactions energy: -240.959 where: short stacking energy: -107.517 Base-Backbone interact. energy: -0.140 local terms energy: -100.572444 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -28.285 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -322.037504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.037504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.321719 (E_RNA) where: Base-Base interactions energy: -215.046 where: short stacking energy: -91.853 Base-Backbone interact. energy: -0.632 local terms energy: -106.643872 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -31.024 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -395.756659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.756659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.763059 (E_RNA) where: Base-Base interactions energy: -270.650 where: short stacking energy: -120.522 Base-Backbone interact. energy: -0.050 local terms energy: -125.063263 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -384.194458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.194458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.278452 (E_RNA) where: Base-Base interactions energy: -259.415 where: short stacking energy: -112.319 Base-Backbone interact. energy: -3.154 local terms energy: -121.709658 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -28.719 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -371.377478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.377478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.577406 (E_RNA) where: Base-Base interactions energy: -255.694 where: short stacking energy: -109.604 Base-Backbone interact. energy: -0.003 local terms energy: -115.880789 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -31.724 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -369.643058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.643058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.012826 (E_RNA) where: Base-Base interactions energy: -247.798 where: short stacking energy: -111.742 Base-Backbone interact. energy: -0.074 local terms energy: -122.140626 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -38.560 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: 163 Temperature: 1.100000 Total energy: -366.897674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.897674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.291457 (E_RNA) where: Base-Base interactions energy: -253.745 where: short stacking energy: -111.397 Base-Backbone interact. energy: 0.870 local terms energy: -114.416466 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -32.259 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -354.110895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.110895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.745897 (E_RNA) where: Base-Base interactions energy: -241.180 where: short stacking energy: -108.190 Base-Backbone interact. energy: -0.042 local terms energy: -113.523677 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -34.388 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: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -351.481396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.481396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.560170 (E_RNA) where: Base-Base interactions energy: -240.881 where: short stacking energy: -102.761 Base-Backbone interact. energy: -0.605 local terms energy: -110.073534 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -28.977 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: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -341.050063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.050063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.298426 (E_RNA) where: Base-Base interactions energy: -246.815 where: short stacking energy: -108.361 Base-Backbone interact. energy: -0.517 local terms energy: -93.966644 where: bonds (distance) C4'-P energy: -11.408 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -29.150 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -333.288090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.288090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.561845 (E_RNA) where: Base-Base interactions energy: -221.831 where: short stacking energy: -93.871 Base-Backbone interact. energy: -0.103 local terms energy: -111.627558 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -26.333 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -320.523524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.523524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.289560 (E_RNA) where: Base-Base interactions energy: -215.616 where: short stacking energy: -94.209 Base-Backbone interact. energy: -0.380 local terms energy: -106.294423 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -30.128 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -388.099526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.099526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.165217 (E_RNA) where: Base-Base interactions energy: -266.525 where: short stacking energy: -119.976 Base-Backbone interact. energy: -0.299 local terms energy: -121.341674 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -33.600 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: 164 Temperature: 0.950000 Total energy: -388.667237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.667237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.859501 (E_RNA) where: Base-Base interactions energy: -267.388 where: short stacking energy: -120.864 Base-Backbone interact. energy: 0.730 local terms energy: -122.202041 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -372.808612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.808612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.991599 (E_RNA) where: Base-Base interactions energy: -257.089 where: short stacking energy: -111.658 Base-Backbone interact. energy: -0.151 local terms energy: -115.752418 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -35.264 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: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -379.901166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.901166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.982569 (E_RNA) where: Base-Base interactions energy: -260.247 where: short stacking energy: -120.296 Base-Backbone interact. energy: -0.023 local terms energy: -119.712233 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -39.116 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: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -361.383770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.383770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.477018 (E_RNA) where: Base-Base interactions energy: -254.701 where: short stacking energy: -107.796 Base-Backbone interact. energy: -0.785 local terms energy: -105.990137 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -31.814 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -359.506881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.506881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.807283 (E_RNA) where: Base-Base interactions energy: -240.291 where: short stacking energy: -98.126 Base-Backbone interact. energy: -0.009 local terms energy: -119.507123 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -33.598 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: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -354.856682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.856682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.022391 (E_RNA) where: Base-Base interactions energy: -237.157 where: short stacking energy: -104.970 Base-Backbone interact. energy: -0.158 local terms energy: -117.707354 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -31.722 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -332.534166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.534166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.010768 (E_RNA) where: Base-Base interactions energy: -229.798 where: short stacking energy: -108.792 Base-Backbone interact. energy: -0.077 local terms energy: -103.135632 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -34.214 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -338.223925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.223925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.490910 (E_RNA) where: Base-Base interactions energy: -235.068 where: short stacking energy: -107.444 Base-Backbone interact. energy: -0.034 local terms energy: -103.388865 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -32.110 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -319.715671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.715671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.051616 (E_RNA) where: Base-Base interactions energy: -229.414 where: short stacking energy: -88.279 Base-Backbone interact. energy: -0.797 local terms energy: -89.840145 where: bonds (distance) C4'-P energy: -5.053 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -30.332 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: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -384.633882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.633882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.657438 (E_RNA) where: Base-Base interactions energy: -265.648 where: short stacking energy: -119.606 Base-Backbone interact. energy: -0.020 local terms energy: -118.988697 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -35.392 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: 165 Temperature: 0.950000 Total energy: -386.232095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.232095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.593067 (E_RNA) where: Base-Base interactions energy: -261.631 where: short stacking energy: -119.398 Base-Backbone interact. energy: -0.384 local terms energy: -124.578132 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -35.882 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: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -377.460759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.460759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.549789 (E_RNA) where: Base-Base interactions energy: -251.568 where: short stacking energy: -108.189 Base-Backbone interact. energy: -0.022 local terms energy: -125.959914 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -34.193 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: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -361.806259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.806259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.138625 (E_RNA) where: Base-Base interactions energy: -246.377 where: short stacking energy: -113.743 Base-Backbone interact. energy: -0.581 local terms energy: -115.180535 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -31.614 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -358.134263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.134263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.545312 (E_RNA) where: Base-Base interactions energy: -245.235 where: short stacking energy: -114.594 Base-Backbone interact. energy: -0.022 local terms energy: -113.288110 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -36.475 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: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -348.492287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.492287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.707716 (E_RNA) where: Base-Base interactions energy: -240.775 where: short stacking energy: -100.786 Base-Backbone interact. energy: -0.080 local terms energy: -107.852430 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -32.576 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: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -352.789380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.789380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.210875 (E_RNA) where: Base-Base interactions energy: -249.082 where: short stacking energy: -106.973 Base-Backbone interact. energy: -0.071 local terms energy: -104.057242 where: bonds (distance) C4'-P energy: -11.455 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -34.008 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -348.207128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.207128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.598664 (E_RNA) where: Base-Base interactions energy: -237.859 where: short stacking energy: -104.302 Base-Backbone interact. energy: -0.302 local terms energy: -110.437395 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -32.163 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: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -337.078676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.078676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.224476 (E_RNA) where: Base-Base interactions energy: -230.336 where: short stacking energy: -95.208 Base-Backbone interact. energy: -0.083 local terms energy: -106.805930 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -30.148 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -331.806741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.806741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.058052 (E_RNA) where: Base-Base interactions energy: -232.566 where: short stacking energy: -105.289 Base-Backbone interact. energy: -0.184 local terms energy: -99.308088 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -30.828 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -396.151500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.151500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.279883 (E_RNA) where: Base-Base interactions energy: -267.792 where: short stacking energy: -114.449 Base-Backbone interact. energy: -0.021 local terms energy: -128.467265 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -32.601 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -378.053282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.053282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.213182 (E_RNA) where: Base-Base interactions energy: -249.941 where: short stacking energy: -120.144 Base-Backbone interact. energy: -0.343 local terms energy: -127.929828 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -35.412 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: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -385.430754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.430754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.501160 (E_RNA) where: Base-Base interactions energy: -259.959 where: short stacking energy: -119.228 Base-Backbone interact. energy: -0.036 local terms energy: -125.506100 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -375.070864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.070864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.521360 (E_RNA) where: Base-Base interactions energy: -249.392 where: short stacking energy: -106.017 Base-Backbone interact. energy: -0.841 local terms energy: -125.288580 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -34.341 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -352.868579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.868579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.199829 (E_RNA) where: Base-Base interactions energy: -245.002 where: short stacking energy: -102.099 Base-Backbone interact. energy: 0.048 local terms energy: -108.245523 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -33.344 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -366.225739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.225739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.409923 (E_RNA) where: Base-Base interactions energy: -247.451 where: short stacking energy: -112.909 Base-Backbone interact. energy: -0.450 local terms energy: -118.508316 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -344.336257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.336257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.463888 (E_RNA) where: Base-Base interactions energy: -235.815 where: short stacking energy: -98.243 Base-Backbone interact. energy: -0.321 local terms energy: -108.328358 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -30.036 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: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -343.011963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.011963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.386998 (E_RNA) where: Base-Base interactions energy: -223.136 where: short stacking energy: -93.452 Base-Backbone interact. energy: -0.002 local terms energy: -120.248442 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -35.195 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -324.177251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.177251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.299726 (E_RNA) where: Base-Base interactions energy: -226.843 where: short stacking energy: -94.777 Base-Backbone interact. energy: -0.127 local terms energy: -97.329940 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -27.903 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -330.645447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.645447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.844388 (E_RNA) where: Base-Base interactions energy: -229.872 where: short stacking energy: -95.334 Base-Backbone interact. energy: -0.003 local terms energy: -100.969605 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -31.509 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: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -393.342199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.342199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.480829 (E_RNA) where: Base-Base interactions energy: -271.819 where: short stacking energy: -120.288 Base-Backbone interact. energy: -0.002 local terms energy: -121.659969 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -38.730 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: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -382.972225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.972225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.109247 (E_RNA) where: Base-Base interactions energy: -257.268 where: short stacking energy: -117.747 Base-Backbone interact. energy: -0.122 local terms energy: -125.719379 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -35.607 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: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -369.251145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.251145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.400675 (E_RNA) where: Base-Base interactions energy: -252.366 where: short stacking energy: -110.792 Base-Backbone interact. energy: -0.002 local terms energy: -117.032799 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -380.805936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.805936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.035510 (E_RNA) where: Base-Base interactions energy: -261.723 where: short stacking energy: -122.208 Base-Backbone interact. energy: -0.497 local terms energy: -118.816182 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -37.462 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: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -362.146172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.146172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.540231 (E_RNA) where: Base-Base interactions energy: -242.076 where: short stacking energy: -112.560 Base-Backbone interact. energy: -0.088 local terms energy: -120.376083 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -33.448 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -351.749577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.749577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.888518 (E_RNA) where: Base-Base interactions energy: -241.292 where: short stacking energy: -105.507 Base-Backbone interact. energy: -0.238 local terms energy: -110.358647 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -31.930 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: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -356.683781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.683781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.789974 (E_RNA) where: Base-Base interactions energy: -242.679 where: short stacking energy: -107.677 Base-Backbone interact. energy: -0.808 local terms energy: -113.302231 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -31.608 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: 167 Temperature: 1.250000 Total energy: -336.103984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.103984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.133268 (E_RNA) where: Base-Base interactions energy: -231.087 where: short stacking energy: -98.762 Base-Backbone interact. energy: 0.439 local terms energy: -105.485889 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -29.353 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -325.495097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.495097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.243020 (E_RNA) where: Base-Base interactions energy: -215.161 where: short stacking energy: -94.209 Base-Backbone interact. energy: 1.192 local terms energy: -112.273513 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -27.078 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: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -313.137148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.137148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.352906 (E_RNA) where: Base-Base interactions energy: -210.622 where: short stacking energy: -91.563 Base-Backbone interact. energy: -0.252 local terms energy: -102.479039 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -24.709 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: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -383.823839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.823839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.401166 (E_RNA) where: Base-Base interactions energy: -262.994 where: short stacking energy: -116.889 Base-Backbone interact. energy: -0.001 local terms energy: -121.406134 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -36.174 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: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -384.792657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.792657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.851971 (E_RNA) where: Base-Base interactions energy: -253.629 where: short stacking energy: -109.103 Base-Backbone interact. energy: -0.094 local terms energy: -131.129227 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -385.275189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.275189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.312801 (E_RNA) where: Base-Base interactions energy: -258.609 where: short stacking energy: -117.381 Base-Backbone interact. energy: -0.014 local terms energy: -126.689392 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -32.318 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: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -367.067169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.067169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.387913 (E_RNA) where: Base-Base interactions energy: -248.598 where: short stacking energy: -115.245 Base-Backbone interact. energy: -0.729 local terms energy: -118.060523 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -34.384 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -363.002793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.002793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.081472 (E_RNA) where: Base-Base interactions energy: -242.388 where: short stacking energy: -110.335 Base-Backbone interact. energy: -0.584 local terms energy: -120.109465 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -32.729 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: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -350.265271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.265271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.633290 (E_RNA) where: Base-Base interactions energy: -235.836 where: short stacking energy: -105.717 Base-Backbone interact. energy: -0.054 local terms energy: -114.743323 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -33.162 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -350.039184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.039184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.176739 (E_RNA) where: Base-Base interactions energy: -232.712 where: short stacking energy: -97.768 Base-Backbone interact. energy: -0.602 local terms energy: -116.862169 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -32.600 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: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -331.482682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.482682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.658363 (E_RNA) where: Base-Base interactions energy: -236.374 where: short stacking energy: -104.949 Base-Backbone interact. energy: -0.096 local terms energy: -95.188083 where: bonds (distance) C4'-P energy: -10.624 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -28.208 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: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -320.546751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.546751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.039830 (E_RNA) where: Base-Base interactions energy: -210.228 where: short stacking energy: -93.732 Base-Backbone interact. energy: -0.404 local terms energy: -110.408738 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -26.420 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: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -329.662024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.662024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.126587 (E_RNA) where: Base-Base interactions energy: -241.081 where: short stacking energy: -105.563 Base-Backbone interact. energy: 0.203 local terms energy: -89.248150 where: bonds (distance) C4'-P energy: -10.191 bonds (distance) P-C4' energy: -6.115 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -32.940 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -391.900949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.900949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.926964 (E_RNA) where: Base-Base interactions energy: -264.286 where: short stacking energy: -117.451 Base-Backbone interact. energy: -0.166 local terms energy: -127.474679 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -394.153058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.153058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.217284 (E_RNA) where: Base-Base interactions energy: -265.807 where: short stacking energy: -118.075 Base-Backbone interact. energy: -0.592 local terms energy: -127.818681 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -33.310 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -376.373775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.373775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.500490 (E_RNA) where: Base-Base interactions energy: -250.039 where: short stacking energy: -111.967 Base-Backbone interact. energy: -0.001 local terms energy: -126.461054 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -368.876896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.876896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.054556 (E_RNA) where: Base-Base interactions energy: -258.353 where: short stacking energy: -107.283 Base-Backbone interact. energy: -0.588 local terms energy: -110.113814 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -30.918 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -369.013121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.013121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.295815 (E_RNA) where: Base-Base interactions energy: -250.744 where: short stacking energy: -112.188 Base-Backbone interact. energy: -0.534 local terms energy: -118.017315 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -34.037 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: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -360.981850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.981850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.139853 (E_RNA) where: Base-Base interactions energy: -238.877 where: short stacking energy: -99.542 Base-Backbone interact. energy: -0.789 local terms energy: -121.473505 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -34.728 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -348.815434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.815434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.114983 (E_RNA) where: Base-Base interactions energy: -250.747 where: short stacking energy: -102.784 Base-Backbone interact. energy: -0.436 local terms energy: -97.932653 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -25.538 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: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -315.117813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.117813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.246155 (E_RNA) where: Base-Base interactions energy: -216.711 where: short stacking energy: -91.331 Base-Backbone interact. energy: 0.691 local terms energy: -99.225856 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -25.151 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: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -332.477797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.477797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.858891 (E_RNA) where: Base-Base interactions energy: -222.798 where: short stacking energy: -92.171 Base-Backbone interact. energy: -0.082 local terms energy: -109.978551 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -31.304 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -339.575983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.575983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.689157 (E_RNA) where: Base-Base interactions energy: -229.980 where: short stacking energy: -104.972 Base-Backbone interact. energy: -0.040 local terms energy: -109.669646 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -33.100 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: 170 Temperature: 0.900000 Total energy: -389.871899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.871899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.019195 (E_RNA) where: Base-Base interactions energy: -263.930 where: short stacking energy: -119.905 Base-Backbone interact. energy: -1.188 local terms energy: -124.901413 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -36.058 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: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -387.766306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.766306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.958867 (E_RNA) where: Base-Base interactions energy: -269.683 where: short stacking energy: -120.304 Base-Backbone interact. energy: -0.530 local terms energy: -117.746548 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -39.076 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: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -377.878667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.878667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.097291 (E_RNA) where: Base-Base interactions energy: -261.432 where: short stacking energy: -115.100 Base-Backbone interact. energy: -0.006 local terms energy: -116.658463 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -37.878 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: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -374.316682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.316682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.484294 (E_RNA) where: Base-Base interactions energy: -254.814 where: short stacking energy: -120.001 Base-Backbone interact. energy: -0.239 local terms energy: -119.430774 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -34.780 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -358.254146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.254146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.639455 (E_RNA) where: Base-Base interactions energy: -254.064 where: short stacking energy: -114.472 Base-Backbone interact. energy: -0.044 local terms energy: -104.531888 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -352.820420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.820420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.017434 (E_RNA) where: Base-Base interactions energy: -235.309 where: short stacking energy: -106.932 Base-Backbone interact. energy: -0.209 local terms energy: -117.499235 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -32.007 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: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -344.068443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.068443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.206522 (E_RNA) where: Base-Base interactions energy: -228.271 where: short stacking energy: -95.521 Base-Backbone interact. energy: -0.002 local terms energy: -115.934493 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -29.628 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -341.627705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.627705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.846822 (E_RNA) where: Base-Base interactions energy: -231.502 where: short stacking energy: -98.397 Base-Backbone interact. energy: -0.132 local terms energy: -110.212405 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -29.481 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -328.435204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.435204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.770738 (E_RNA) where: Base-Base interactions energy: -224.462 where: short stacking energy: -100.774 Base-Backbone interact. energy: -0.712 local terms energy: -103.596729 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -30.184 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -326.855451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.855451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.275879 (E_RNA) where: Base-Base interactions energy: -229.310 where: short stacking energy: -102.447 Base-Backbone interact. energy: -0.287 local terms energy: -97.678837 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -30.411 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -382.207072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.207072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.584516 (E_RNA) where: Base-Base interactions energy: -257.546 where: short stacking energy: -117.486 Base-Backbone interact. energy: -0.007 local terms energy: -125.031082 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -379.168232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.168232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.723549 (E_RNA) where: Base-Base interactions energy: -254.540 where: short stacking energy: -114.750 Base-Backbone interact. energy: -0.046 local terms energy: -125.137295 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -35.776 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: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -372.955194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.955194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.316582 (E_RNA) where: Base-Base interactions energy: -257.584 where: short stacking energy: -123.679 Base-Backbone interact. energy: -0.170 local terms energy: -115.562388 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -366.101199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.101199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.145853 (E_RNA) where: Base-Base interactions energy: -247.318 where: short stacking energy: -112.164 Base-Backbone interact. energy: -0.490 local terms energy: -118.337714 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -30.678 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -369.587659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.587659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.265873 (E_RNA) where: Base-Base interactions energy: -250.142 where: short stacking energy: -114.652 Base-Backbone interact. energy: -0.004 local terms energy: -120.120070 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -36.131 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: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -364.553457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.553457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.671628 (E_RNA) where: Base-Base interactions energy: -246.457 where: short stacking energy: -111.868 Base-Backbone interact. energy: -2.698 local terms energy: -115.517222 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -349.261641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.261641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.702516 (E_RNA) where: Base-Base interactions energy: -243.524 where: short stacking energy: -107.699 Base-Backbone interact. energy: -0.230 local terms energy: -105.949384 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -32.786 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: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -344.598120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.598120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.792179 (E_RNA) where: Base-Base interactions energy: -240.048 where: short stacking energy: -104.166 Base-Backbone interact. energy: -0.021 local terms energy: -104.723364 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -30.700 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: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -327.857469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.857469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.220783 (E_RNA) where: Base-Base interactions energy: -222.802 where: short stacking energy: -90.643 Base-Backbone interact. energy: -0.297 local terms energy: -105.121237 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -26.792 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: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -328.382710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.382710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.705759 (E_RNA) where: Base-Base interactions energy: -230.875 where: short stacking energy: -100.785 Base-Backbone interact. energy: -0.108 local terms energy: -97.723043 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -32.236 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: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -394.896860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.896860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.913402 (E_RNA) where: Base-Base interactions energy: -266.819 where: short stacking energy: -115.610 Base-Backbone interact. energy: -0.190 local terms energy: -127.905207 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -389.779148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.779148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.868825 (E_RNA) where: Base-Base interactions energy: -267.375 where: short stacking energy: -113.611 Base-Backbone interact. energy: -0.197 local terms energy: -122.296954 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -35.997 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: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -372.019413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.019413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.054803 (E_RNA) where: Base-Base interactions energy: -246.915 where: short stacking energy: -110.016 Base-Backbone interact. energy: -0.001 local terms energy: -125.138942 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -367.529636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.529636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.923266 (E_RNA) where: Base-Base interactions energy: -248.926 where: short stacking energy: -113.410 Base-Backbone interact. energy: -0.686 local terms energy: -118.311174 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -35.713 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: 172 Temperature: 1.100000 Total energy: -353.001730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.001730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.071875 (E_RNA) where: Base-Base interactions energy: -239.815 where: short stacking energy: -102.066 Base-Backbone interact. energy: -0.469 local terms energy: -112.788228 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -360.141813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.141813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.295292 (E_RNA) where: Base-Base interactions energy: -242.569 where: short stacking energy: -109.471 Base-Backbone interact. energy: -0.157 local terms energy: -117.569966 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -33.385 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: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -342.340447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.340447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.416910 (E_RNA) where: Base-Base interactions energy: -244.892 where: short stacking energy: -99.478 Base-Backbone interact. energy: 3.141 local terms energy: -100.666388 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -28.822 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: 172 Temperature: 1.250000 Total energy: -341.049203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.049203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.214303 (E_RNA) where: Base-Base interactions energy: -231.438 where: short stacking energy: -100.799 Base-Backbone interact. energy: -0.101 local terms energy: -109.674909 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -28.687 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: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -318.650852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.650852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.013429 (E_RNA) where: Base-Base interactions energy: -213.244 where: short stacking energy: -92.702 Base-Backbone interact. energy: -0.139 local terms energy: -105.630308 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -24.519 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: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -334.951753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.951753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.288164 (E_RNA) where: Base-Base interactions energy: -220.879 where: short stacking energy: -107.833 Base-Backbone interact. energy: 0.409 local terms energy: -114.818254 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -31.801 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -391.866458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.866458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.949158 (E_RNA) where: Base-Base interactions energy: -264.821 where: short stacking energy: -117.255 Base-Backbone interact. energy: -0.001 local terms energy: -127.126639 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -37.259 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: 173 Temperature: 0.950000 Total energy: -379.729604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.729604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.752733 (E_RNA) where: Base-Base interactions energy: -258.586 where: short stacking energy: -118.031 Base-Backbone interact. energy: -0.003 local terms energy: -121.163719 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -33.336 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: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -380.852162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.852162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.868237 (E_RNA) where: Base-Base interactions energy: -263.175 where: short stacking energy: -117.478 Base-Backbone interact. energy: -0.162 local terms energy: -117.530460 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -35.499 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: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -368.766024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.766024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.812060 (E_RNA) where: Base-Base interactions energy: -250.143 where: short stacking energy: -113.624 Base-Backbone interact. energy: -0.026 local terms energy: -118.642773 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -359.282203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.282203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.540107 (E_RNA) where: Base-Base interactions energy: -251.056 where: short stacking energy: -113.755 Base-Backbone interact. energy: -0.002 local terms energy: -108.481951 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -353.830089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.830089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.910452 (E_RNA) where: Base-Base interactions energy: -242.682 where: short stacking energy: -108.313 Base-Backbone interact. energy: -0.096 local terms energy: -111.132723 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -349.571165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.571165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.742641 (E_RNA) where: Base-Base interactions energy: -245.437 where: short stacking energy: -114.960 Base-Backbone interact. energy: -0.002 local terms energy: -104.303618 where: bonds (distance) C4'-P energy: -8.848 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -36.745 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: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -345.422515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.422515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.860151 (E_RNA) where: Base-Base interactions energy: -234.418 where: short stacking energy: -112.799 Base-Backbone interact. energy: -0.001 local terms energy: -111.441584 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -33.565 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -354.092629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.092629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.732338 (E_RNA) where: Base-Base interactions energy: -239.187 where: short stacking energy: -105.255 Base-Backbone interact. energy: -0.917 local terms energy: -114.628713 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -30.853 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: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -312.448318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.448318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.097641 (E_RNA) where: Base-Base interactions energy: -211.294 where: short stacking energy: -94.661 Base-Backbone interact. energy: -0.272 local terms energy: -101.531196 where: bonds (distance) C4'-P energy: -11.811 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -27.117 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: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -390.797752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.797752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.887002 (E_RNA) where: Base-Base interactions energy: -266.153 where: short stacking energy: -121.831 Base-Backbone interact. energy: -0.053 local terms energy: -124.680216 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -37.760 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: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -389.107443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.107443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.228613 (E_RNA) where: Base-Base interactions energy: -264.310 where: short stacking energy: -120.576 Base-Backbone interact. energy: -0.067 local terms energy: -124.851581 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -32.465 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: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -376.391325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.391325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.512284 (E_RNA) where: Base-Base interactions energy: -258.094 where: short stacking energy: -112.051 Base-Backbone interact. energy: -0.150 local terms energy: -118.267986 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -33.462 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: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -366.251548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.251548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.426525 (E_RNA) where: Base-Base interactions energy: -244.368 where: short stacking energy: -109.015 Base-Backbone interact. energy: -0.045 local terms energy: -122.014118 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -358.414642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.414642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.501394 (E_RNA) where: Base-Base interactions energy: -244.155 where: short stacking energy: -100.980 Base-Backbone interact. energy: 0.402 local terms energy: -114.748666 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -29.314 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: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -354.123255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.123255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.173802 (E_RNA) where: Base-Base interactions energy: -243.546 where: short stacking energy: -108.648 Base-Backbone interact. energy: -0.339 local terms energy: -110.288939 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -32.412 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: 174 Temperature: 1.200000 Total energy: -351.017483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.017483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.269038 (E_RNA) where: Base-Base interactions energy: -239.223 where: short stacking energy: -104.853 Base-Backbone interact. energy: -0.108 local terms energy: -111.938160 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -31.291 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -346.735152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.735152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.802072 (E_RNA) where: Base-Base interactions energy: -238.112 where: short stacking energy: -101.274 Base-Backbone interact. energy: -0.044 local terms energy: -108.646117 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -30.243 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -342.622381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.622381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.294167 (E_RNA) where: Base-Base interactions energy: -244.275 where: short stacking energy: -107.909 Base-Backbone interact. energy: -0.753 local terms energy: -98.266416 where: bonds (distance) C4'-P energy: -5.479 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -33.361 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: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -319.800259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.800259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.041869 (E_RNA) where: Base-Base interactions energy: -215.686 where: short stacking energy: -97.019 Base-Backbone interact. energy: -0.144 local terms energy: -104.211475 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -27.210 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: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -393.240733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.240733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.275491 (E_RNA) where: Base-Base interactions energy: -266.454 where: short stacking energy: -119.074 Base-Backbone interact. energy: 0.088 local terms energy: -126.908832 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -382.114182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.114182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.151626 (E_RNA) where: Base-Base interactions energy: -255.440 where: short stacking energy: -116.936 Base-Backbone interact. energy: -0.651 local terms energy: -126.060958 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -33.837 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: 175 Temperature: 1.000000 Total energy: -387.957656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.957656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.376370 (E_RNA) where: Base-Base interactions energy: -261.739 where: short stacking energy: -117.569 Base-Backbone interact. energy: -0.129 local terms energy: -126.508618 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -376.372076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.372076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.568417 (E_RNA) where: Base-Base interactions energy: -254.066 where: short stacking energy: -116.490 Base-Backbone interact. energy: -0.418 local terms energy: -122.083970 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -36.721 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: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -354.942437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.942437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.303716 (E_RNA) where: Base-Base interactions energy: -239.972 where: short stacking energy: -107.426 Base-Backbone interact. energy: -0.038 local terms energy: -115.293913 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -32.242 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: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -343.281645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.281645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.582347 (E_RNA) where: Base-Base interactions energy: -240.965 where: short stacking energy: -102.530 Base-Backbone interact. energy: -0.112 local terms energy: -102.504663 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -26.848 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -349.665321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.665321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.738171 (E_RNA) where: Base-Base interactions energy: -245.153 where: short stacking energy: -103.234 Base-Backbone interact. energy: 2.720 local terms energy: -107.304541 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -31.331 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: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -300.622748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.622748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.301142 (E_RNA) where: Base-Base interactions energy: -198.208 where: short stacking energy: -82.678 Base-Backbone interact. energy: -1.649 local terms energy: -102.444058 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -27.844 Dist. restrs. and SS energy: 1.678 (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: 175 Temperature: 1.300000 Total energy: -341.193761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.193761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.330661 (E_RNA) where: Base-Base interactions energy: -236.125 where: short stacking energy: -97.216 Base-Backbone interact. energy: -0.046 local terms energy: -105.159347 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -26.412 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: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -322.641265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.641265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.958294 (E_RNA) where: Base-Base interactions energy: -218.196 where: short stacking energy: -86.098 Base-Backbone interact. energy: -0.053 local terms energy: -104.709161 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -392.849524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.849524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.014141 (E_RNA) where: Base-Base interactions energy: -267.751 where: short stacking energy: -120.479 Base-Backbone interact. energy: -0.290 local terms energy: -124.973298 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -389.072941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.072941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.332315 (E_RNA) where: Base-Base interactions energy: -264.312 where: short stacking energy: -117.533 Base-Backbone interact. energy: -0.001 local terms energy: -125.019304 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -372.059095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.059095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.178389 (E_RNA) where: Base-Base interactions energy: -254.912 where: short stacking energy: -113.278 Base-Backbone interact. energy: -1.178 local terms energy: -116.087760 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -32.193 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: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -378.608636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.608636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.716174 (E_RNA) where: Base-Base interactions energy: -254.775 where: short stacking energy: -105.760 Base-Backbone interact. energy: 0.023 local terms energy: -123.963330 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -36.479 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: 176 Temperature: 1.100000 Total energy: -370.867176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.867176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.012873 (E_RNA) where: Base-Base interactions energy: -261.294 where: short stacking energy: -112.920 Base-Backbone interact. energy: -0.020 local terms energy: -109.698587 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -33.996 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: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -353.337636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.337636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.673785 (E_RNA) where: Base-Base interactions energy: -239.985 where: short stacking energy: -106.583 Base-Backbone interact. energy: -0.042 local terms energy: -113.646575 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -349.417865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.417865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.542309 (E_RNA) where: Base-Base interactions energy: -245.154 where: short stacking energy: -111.046 Base-Backbone interact. energy: -0.860 local terms energy: -103.528770 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -31.422 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: 176 Temperature: 1.250000 Total energy: -333.245675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.245675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.733477 (E_RNA) where: Base-Base interactions energy: -231.015 where: short stacking energy: -105.394 Base-Backbone interact. energy: 0.495 local terms energy: -103.214071 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -30.010 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: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -323.770571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.770571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.174339 (E_RNA) where: Base-Base interactions energy: -216.560 where: short stacking energy: -85.922 Base-Backbone interact. energy: -0.452 local terms energy: -107.161914 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -33.512 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: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -309.609952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.609952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.715536 (E_RNA) where: Base-Base interactions energy: -209.180 where: short stacking energy: -95.403 Base-Backbone interact. energy: -0.256 local terms energy: -101.279941 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -28.616 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -391.537773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.537773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.811152 (E_RNA) where: Base-Base interactions energy: -260.545 where: short stacking energy: -114.366 Base-Backbone interact. energy: -1.114 local terms energy: -130.152294 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -385.405163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.405163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.520139 (E_RNA) where: Base-Base interactions energy: -255.522 where: short stacking energy: -116.200 Base-Backbone interact. energy: -0.028 local terms energy: -129.970199 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -37.037 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: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -379.104971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.104971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.666345 (E_RNA) where: Base-Base interactions energy: -257.847 where: short stacking energy: -113.869 Base-Backbone interact. energy: -0.282 local terms energy: -121.536764 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -37.401 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: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -376.448450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.448450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.643587 (E_RNA) where: Base-Base interactions energy: -264.209 where: short stacking energy: -115.914 Base-Backbone interact. energy: -0.062 local terms energy: -112.372933 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -35.283 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -352.839705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.839705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.094394 (E_RNA) where: Base-Base interactions energy: -242.918 where: short stacking energy: -114.515 Base-Backbone interact. energy: -0.716 local terms energy: -109.461379 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -34.947 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: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -360.232812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.232812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.372135 (E_RNA) where: Base-Base interactions energy: -241.169 where: short stacking energy: -109.729 Base-Backbone interact. energy: -0.004 local terms energy: -119.199082 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -34.180 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: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -360.715473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.715473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.049910 (E_RNA) where: Base-Base interactions energy: -258.391 where: short stacking energy: -108.956 Base-Backbone interact. energy: -0.237 local terms energy: -102.422423 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -11.791 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -32.168 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: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -345.792979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.792979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.920718 (E_RNA) where: Base-Base interactions energy: -228.698 where: short stacking energy: -104.648 Base-Backbone interact. energy: -0.002 local terms energy: -117.220713 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -33.876 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -345.715630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.715630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.191897 (E_RNA) where: Base-Base interactions energy: -231.710 where: short stacking energy: -107.450 Base-Backbone interact. energy: -0.004 local terms energy: -114.478311 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -296.231973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.231973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.100150 (E_RNA) where: Base-Base interactions energy: -200.448 where: short stacking energy: -77.861 Base-Backbone interact. energy: -0.609 local terms energy: -96.043199 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -26.541 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -398.028180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.028180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.206278 (E_RNA) where: Base-Base interactions energy: -271.957 where: short stacking energy: -117.270 Base-Backbone interact. energy: -0.021 local terms energy: -126.228543 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -36.968 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: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -376.989478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.989478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.060292 (E_RNA) where: Base-Base interactions energy: -264.562 where: short stacking energy: -115.556 Base-Backbone interact. energy: -0.020 local terms energy: -112.478062 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -34.050 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -392.321444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.321444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.374758 (E_RNA) where: Base-Base interactions energy: -266.403 where: short stacking energy: -109.951 Base-Backbone interact. energy: 1.447 local terms energy: -127.419095 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -35.535 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: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -371.686597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.686597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.749876 (E_RNA) where: Base-Base interactions energy: -262.995 where: short stacking energy: -117.212 Base-Backbone interact. energy: -0.962 local terms energy: -107.792661 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -359.706009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.706009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.994336 (E_RNA) where: Base-Base interactions energy: -259.745 where: short stacking energy: -103.329 Base-Backbone interact. energy: 0.176 local terms energy: -100.425716 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -29.366 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: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -348.079674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.079674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.418318 (E_RNA) where: Base-Base interactions energy: -239.979 where: short stacking energy: -112.893 Base-Backbone interact. energy: -0.093 local terms energy: -108.346794 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -29.218 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -341.667987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.667987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.122423 (E_RNA) where: Base-Base interactions energy: -233.531 where: short stacking energy: -97.156 Base-Backbone interact. energy: -0.057 local terms energy: -108.533876 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -29.580 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: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -341.249458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.249458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.410827 (E_RNA) where: Base-Base interactions energy: -231.998 where: short stacking energy: -93.209 Base-Backbone interact. energy: -0.232 local terms energy: -109.181523 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -33.003 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: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -340.152208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.152208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.427225 (E_RNA) where: Base-Base interactions energy: -233.496 where: short stacking energy: -99.476 Base-Backbone interact. energy: -0.150 local terms energy: -106.781227 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -32.462 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -318.253426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.253426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.827054 (E_RNA) where: Base-Base interactions energy: -226.758 where: short stacking energy: -97.290 Base-Backbone interact. energy: -0.144 local terms energy: -91.924929 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -8.717 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -30.996 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: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -396.737791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.737791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.970976 (E_RNA) where: Base-Base interactions energy: -268.081 where: short stacking energy: -125.074 Base-Backbone interact. energy: -0.063 local terms energy: -128.827028 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -389.891326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.891326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.994508 (E_RNA) where: Base-Base interactions energy: -264.322 where: short stacking energy: -117.825 Base-Backbone interact. energy: -0.022 local terms energy: -125.650495 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -35.364 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: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -376.877011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.877011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.131604 (E_RNA) where: Base-Base interactions energy: -258.272 where: short stacking energy: -125.115 Base-Backbone interact. energy: -0.086 local terms energy: -118.773256 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -33.705 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: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -376.542491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.542491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.978774 (E_RNA) where: Base-Base interactions energy: -261.963 where: short stacking energy: -106.649 Base-Backbone interact. energy: -0.096 local terms energy: -114.919593 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -30.785 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -362.750747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.750747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.795375 (E_RNA) where: Base-Base interactions energy: -248.352 where: short stacking energy: -106.093 Base-Backbone interact. energy: -0.099 local terms energy: -114.343652 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -31.571 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: 179 Temperature: 1.150000 Total energy: -362.044517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.044517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.493437 (E_RNA) where: Base-Base interactions energy: -237.929 where: short stacking energy: -109.565 Base-Backbone interact. energy: -1.226 local terms energy: -123.338123 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -329.763517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.763517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.047688 (E_RNA) where: Base-Base interactions energy: -228.732 where: short stacking energy: -94.280 Base-Backbone interact. energy: -0.240 local terms energy: -101.076089 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -26.987 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -334.403472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.403472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.603295 (E_RNA) where: Base-Base interactions energy: -234.113 where: short stacking energy: -98.425 Base-Backbone interact. energy: -0.030 local terms energy: -100.460122 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -30.210 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -325.031115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.031115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.509477 (E_RNA) where: Base-Base interactions energy: -224.624 where: short stacking energy: -91.682 Base-Backbone interact. energy: -0.511 local terms energy: -100.374282 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -26.783 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -322.887936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.887936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.019673 (E_RNA) where: Base-Base interactions energy: -215.098 where: short stacking energy: -96.481 Base-Backbone interact. energy: -0.100 local terms energy: -107.821878 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -32.983 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -393.796434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.796434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.927323 (E_RNA) where: Base-Base interactions energy: -274.830 where: short stacking energy: -123.343 Base-Backbone interact. energy: -0.612 local terms energy: -118.485345 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -38.851 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: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -386.283445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.283445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.467701 (E_RNA) where: Base-Base interactions energy: -263.758 where: short stacking energy: -113.118 Base-Backbone interact. energy: -0.456 local terms energy: -122.253410 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -36.757 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: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -381.011495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.011495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.333684 (E_RNA) where: Base-Base interactions energy: -257.331 where: short stacking energy: -116.409 Base-Backbone interact. energy: 0.032 local terms energy: -124.034514 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -35.180 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -361.278149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.278149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.374223 (E_RNA) where: Base-Base interactions energy: -241.026 where: short stacking energy: -111.026 Base-Backbone interact. energy: -0.876 local terms energy: -119.472380 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -32.586 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: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -377.169248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.169248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.251395 (E_RNA) where: Base-Base interactions energy: -247.769 where: short stacking energy: -116.728 Base-Backbone interact. energy: -2.799 local terms energy: -126.683210 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -353.457777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.457777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.191166 (E_RNA) where: Base-Base interactions energy: -234.749 where: short stacking energy: -106.066 Base-Backbone interact. energy: -0.632 local terms energy: -118.810143 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -34.729 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -343.314120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.314120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.625463 (E_RNA) where: Base-Base interactions energy: -233.221 where: short stacking energy: -97.604 Base-Backbone interact. energy: -0.437 local terms energy: -109.967852 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -30.436 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -348.207472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.207472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.389917 (E_RNA) where: Base-Base interactions energy: -238.250 where: short stacking energy: -109.205 Base-Backbone interact. energy: -0.221 local terms energy: -109.918384 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -30.593 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: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -338.791875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.791875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.974010 (E_RNA) where: Base-Base interactions energy: -234.990 where: short stacking energy: -105.338 Base-Backbone interact. energy: -0.171 local terms energy: -103.812301 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -322.593341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.593341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.061917 (E_RNA) where: Base-Base interactions energy: -226.162 where: short stacking energy: -99.891 Base-Backbone interact. energy: -0.188 local terms energy: -96.712216 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -30.373 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -401.059242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.059242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.197970 (E_RNA) where: Base-Base interactions energy: -270.905 where: short stacking energy: -124.481 Base-Backbone interact. energy: -0.004 local terms energy: -130.288563 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -37.123 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: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -380.794384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.794384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.971943 (E_RNA) where: Base-Base interactions energy: -253.598 where: short stacking energy: -118.224 Base-Backbone interact. energy: -0.010 local terms energy: -127.363891 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -38.068 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: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -385.657052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.657052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.702776 (E_RNA) where: Base-Base interactions energy: -258.949 where: short stacking energy: -104.842 Base-Backbone interact. energy: -1.049 local terms energy: -125.704130 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -372.819935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.819935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.307520 (E_RNA) where: Base-Base interactions energy: -257.259 where: short stacking energy: -114.899 Base-Backbone interact. energy: -0.282 local terms energy: -115.765862 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -364.030717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.030717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.158476 (E_RNA) where: Base-Base interactions energy: -260.608 where: short stacking energy: -111.850 Base-Backbone interact. energy: -0.790 local terms energy: -102.760365 where: bonds (distance) C4'-P energy: -6.680 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -32.787 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: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -362.977740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.977740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.256496 (E_RNA) where: Base-Base interactions energy: -251.864 where: short stacking energy: -111.688 Base-Backbone interact. energy: -0.024 local terms energy: -111.368232 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -35.658 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: 181 Temperature: 1.200000 Total energy: -349.139268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.139268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.214287 (E_RNA) where: Base-Base interactions energy: -239.021 where: short stacking energy: -102.665 Base-Backbone interact. energy: -0.176 local terms energy: -110.016579 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -30.683 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: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -348.323271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.323271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.408401 (E_RNA) where: Base-Base interactions energy: -228.044 where: short stacking energy: -103.083 Base-Backbone interact. energy: -0.117 local terms energy: -120.247234 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -32.995 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -334.641261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.641261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.883225 (E_RNA) where: Base-Base interactions energy: -227.110 where: short stacking energy: -97.592 Base-Backbone interact. energy: -0.240 local terms energy: -107.532820 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -29.675 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: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -341.721076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.721076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.930904 (E_RNA) where: Base-Base interactions energy: -225.989 where: short stacking energy: -92.974 Base-Backbone interact. energy: -0.009 local terms energy: -115.933176 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -31.379 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -395.439754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.439754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.893581 (E_RNA) where: Base-Base interactions energy: -262.511 where: short stacking energy: -120.101 Base-Backbone interact. energy: -0.035 local terms energy: -133.348114 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -383.722192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.722192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.853225 (E_RNA) where: Base-Base interactions energy: -260.667 where: short stacking energy: -114.992 Base-Backbone interact. energy: -0.436 local terms energy: -122.750293 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -35.872 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: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -377.993818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.993818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.228717 (E_RNA) where: Base-Base interactions energy: -252.639 where: short stacking energy: -115.582 Base-Backbone interact. energy: -0.627 local terms energy: -124.962432 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -36.153 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: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -368.119480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.119480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.351114 (E_RNA) where: Base-Base interactions energy: -250.336 where: short stacking energy: -115.977 Base-Backbone interact. energy: -0.240 local terms energy: -117.775133 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -364.049881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.049881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.145186 (E_RNA) where: Base-Base interactions energy: -252.722 where: short stacking energy: -118.221 Base-Backbone interact. energy: -0.057 local terms energy: -111.365966 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -35.294 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: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -351.117570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.117570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.296669 (E_RNA) where: Base-Base interactions energy: -238.256 where: short stacking energy: -104.241 Base-Backbone interact. energy: 0.225 local terms energy: -113.265400 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -31.937 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -345.273004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.273004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.659067 (E_RNA) where: Base-Base interactions energy: -238.593 where: short stacking energy: -104.734 Base-Backbone interact. energy: -0.219 local terms energy: -106.847687 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -30.350 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -339.138431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.138431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.424326 (E_RNA) where: Base-Base interactions energy: -223.791 where: short stacking energy: -94.457 Base-Backbone interact. energy: -0.087 local terms energy: -115.546194 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -26.308 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -330.842673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.842673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.065582 (E_RNA) where: Base-Base interactions energy: -224.693 where: short stacking energy: -95.907 Base-Backbone interact. energy: -0.038 local terms energy: -106.334413 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -336.004618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.004618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.581659 (E_RNA) where: Base-Base interactions energy: -237.812 where: short stacking energy: -109.086 Base-Backbone interact. energy: -0.096 local terms energy: -98.673836 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -13.291 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -28.133 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: 183 Temperature: 0.900000 Total energy: -388.116948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.116948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.162382 (E_RNA) where: Base-Base interactions energy: -256.676 where: short stacking energy: -117.029 Base-Backbone interact. energy: -0.163 local terms energy: -131.323918 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -374.615689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.615689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.763038 (E_RNA) where: Base-Base interactions energy: -257.413 where: short stacking energy: -115.568 Base-Backbone interact. energy: -0.060 local terms energy: -117.290406 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -33.643 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -375.379723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.379723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.490056 (E_RNA) where: Base-Base interactions energy: -254.550 where: short stacking energy: -113.527 Base-Backbone interact. energy: -0.627 local terms energy: -120.313199 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -35.788 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: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -361.418863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.418863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.660185 (E_RNA) where: Base-Base interactions energy: -246.748 where: short stacking energy: -109.290 Base-Backbone interact. energy: -0.838 local terms energy: -114.074421 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -360.131453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.131453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.343393 (E_RNA) where: Base-Base interactions energy: -238.637 where: short stacking energy: -101.965 Base-Backbone interact. energy: -0.161 local terms energy: -121.545202 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -363.760409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.760409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.129415 (E_RNA) where: Base-Base interactions energy: -243.043 where: short stacking energy: -110.091 Base-Backbone interact. energy: -0.000 local terms energy: -121.086417 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -35.124 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: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -345.271148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.271148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.520134 (E_RNA) where: Base-Base interactions energy: -233.257 where: short stacking energy: -98.530 Base-Backbone interact. energy: 0.445 local terms energy: -112.707460 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -35.826 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -347.216516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.216516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.348550 (E_RNA) where: Base-Base interactions energy: -240.922 where: short stacking energy: -107.761 Base-Backbone interact. energy: -0.049 local terms energy: -106.377721 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -32.907 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -331.845420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.845420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.877686 (E_RNA) where: Base-Base interactions energy: -242.133 where: short stacking energy: -98.756 Base-Backbone interact. energy: -0.080 local terms energy: -89.665001 where: bonds (distance) C4'-P energy: -9.580 bonds (distance) P-C4' energy: -10.330 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -29.191 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -327.010950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.010950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.844315 (E_RNA) where: Base-Base interactions energy: -225.066 where: short stacking energy: -102.307 Base-Backbone interact. energy: -0.346 local terms energy: -102.432955 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -29.771 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -390.986620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.986620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.229607 (E_RNA) where: Base-Base interactions energy: -260.487 where: short stacking energy: -120.314 Base-Backbone interact. energy: -0.372 local terms energy: -130.370324 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -383.916623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.916623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.140857 (E_RNA) where: Base-Base interactions energy: -262.697 where: short stacking energy: -111.133 Base-Backbone interact. energy: -0.211 local terms energy: -121.232916 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -376.224713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.224713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.607272 (E_RNA) where: Base-Base interactions energy: -249.938 where: short stacking energy: -109.582 Base-Backbone interact. energy: 0.307 local terms energy: -126.976751 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -368.291996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.291996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.396831 (E_RNA) where: Base-Base interactions energy: -261.592 where: short stacking energy: -108.050 Base-Backbone interact. energy: -0.172 local terms energy: -106.632145 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -30.462 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -359.695180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.695180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.514716 (E_RNA) where: Base-Base interactions energy: -239.342 where: short stacking energy: -118.455 Base-Backbone interact. energy: -0.318 local terms energy: -120.855629 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -37.406 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: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -353.426319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.426319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.667388 (E_RNA) where: Base-Base interactions energy: -245.015 where: short stacking energy: -104.344 Base-Backbone interact. energy: -0.116 local terms energy: -108.536631 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -31.775 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -343.303316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.303316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.001067 (E_RNA) where: Base-Base interactions energy: -237.258 where: short stacking energy: -99.677 Base-Backbone interact. energy: -0.729 local terms energy: -106.013908 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -27.854 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: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -338.497791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.497791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.717554 (E_RNA) where: Base-Base interactions energy: -236.988 where: short stacking energy: -97.189 Base-Backbone interact. energy: -0.771 local terms energy: -100.959002 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -327.303597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.303597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.648205 (E_RNA) where: Base-Base interactions energy: -220.109 where: short stacking energy: -97.109 Base-Backbone interact. energy: -0.252 local terms energy: -107.286818 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -31.440 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: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -318.581912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.581912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.657936 (E_RNA) where: Base-Base interactions energy: -219.013 where: short stacking energy: -94.936 Base-Backbone interact. energy: -0.035 local terms energy: -99.609758 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -12.772 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -28.302 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -392.381595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.381595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.460692 (E_RNA) where: Base-Base interactions energy: -268.104 where: short stacking energy: -129.795 Base-Backbone interact. energy: -0.003 local terms energy: -124.353035 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -384.376556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.376556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.430152 (E_RNA) where: Base-Base interactions energy: -263.712 where: short stacking energy: -120.164 Base-Backbone interact. energy: -0.657 local terms energy: -120.061711 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -34.945 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: 185 Temperature: 1.000000 Total energy: -374.372116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.372116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.979040 (E_RNA) where: Base-Base interactions energy: -246.601 where: short stacking energy: -110.493 Base-Backbone interact. energy: -0.040 local terms energy: -128.338284 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -368.283464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.283464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.398376 (E_RNA) where: Base-Base interactions energy: -256.915 where: short stacking energy: -110.428 Base-Backbone interact. energy: -0.370 local terms energy: -111.112828 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -27.988 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -370.582730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.582730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.800357 (E_RNA) where: Base-Base interactions energy: -256.851 where: short stacking energy: -117.554 Base-Backbone interact. energy: -0.018 local terms energy: -113.931362 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -31.184 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -363.276605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.276605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.788285 (E_RNA) where: Base-Base interactions energy: -246.814 where: short stacking energy: -114.699 Base-Backbone interact. energy: -0.007 local terms energy: -116.967306 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -35.136 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: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -347.529806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.529806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.954550 (E_RNA) where: Base-Base interactions energy: -236.892 where: short stacking energy: -103.272 Base-Backbone interact. energy: -0.221 local terms energy: -110.840903 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -33.619 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -369.956564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.956564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.282293 (E_RNA) where: Base-Base interactions energy: -250.620 where: short stacking energy: -117.918 Base-Backbone interact. energy: -0.592 local terms energy: -119.070136 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -36.348 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: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -318.577802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.577802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.888350 (E_RNA) where: Base-Base interactions energy: -222.079 where: short stacking energy: -95.256 Base-Backbone interact. energy: -0.069 local terms energy: -96.740953 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -27.845 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: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -337.191900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.191900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.609508 (E_RNA) where: Base-Base interactions energy: -234.336 where: short stacking energy: -89.526 Base-Backbone interact. energy: -0.103 local terms energy: -103.170174 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -29.760 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -394.172985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.172985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.194287 (E_RNA) where: Base-Base interactions energy: -264.285 where: short stacking energy: -126.087 Base-Backbone interact. energy: -0.354 local terms energy: -129.554930 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -39.051 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: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -392.305638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.305638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.559650 (E_RNA) where: Base-Base interactions energy: -271.718 where: short stacking energy: -120.205 Base-Backbone interact. energy: -0.165 local terms energy: -120.677038 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -36.166 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: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -378.516099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.516099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.528173 (E_RNA) where: Base-Base interactions energy: -256.952 where: short stacking energy: -112.420 Base-Backbone interact. energy: -0.039 local terms energy: -121.536897 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -35.857 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -375.137377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.137377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.701125 (E_RNA) where: Base-Base interactions energy: -256.193 where: short stacking energy: -121.634 Base-Backbone interact. energy: -0.009 local terms energy: -119.498493 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -375.676558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.676558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.776530 (E_RNA) where: Base-Base interactions energy: -251.683 where: short stacking energy: -119.644 Base-Backbone interact. energy: -0.037 local terms energy: -124.056103 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -37.839 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: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -352.508346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.508346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.597627 (E_RNA) where: Base-Base interactions energy: -239.963 where: short stacking energy: -101.868 Base-Backbone interact. energy: -0.995 local terms energy: -111.639970 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -29.189 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: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -349.367947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.367947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.059281 (E_RNA) where: Base-Base interactions energy: -236.190 where: short stacking energy: -109.457 Base-Backbone interact. energy: -0.045 local terms energy: -113.824773 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -34.310 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: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -351.007569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.007569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.364425 (E_RNA) where: Base-Base interactions energy: -244.380 where: short stacking energy: -108.528 Base-Backbone interact. energy: -0.046 local terms energy: -106.938716 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -31.603 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: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -339.426297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.426297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.792543 (E_RNA) where: Base-Base interactions energy: -231.643 where: short stacking energy: -102.332 Base-Backbone interact. energy: -0.781 local terms energy: -107.368625 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -7.283 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -324.166937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.166937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.289807 (E_RNA) where: Base-Base interactions energy: -230.337 where: short stacking energy: -100.296 Base-Backbone interact. energy: 0.846 local terms energy: -94.799336 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -27.620 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -391.797058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.797058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.894523 (E_RNA) where: Base-Base interactions energy: -267.970 where: short stacking energy: -120.694 Base-Backbone interact. energy: -0.338 local terms energy: -123.587295 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -387.957675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.957675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.131134 (E_RNA) where: Base-Base interactions energy: -262.305 where: short stacking energy: -115.226 Base-Backbone interact. energy: -0.002 local terms energy: -125.824508 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -390.751483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.751483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.120829 (E_RNA) where: Base-Base interactions energy: -265.097 where: short stacking energy: -125.632 Base-Backbone interact. energy: -0.649 local terms energy: -125.374995 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -376.376235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.376235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.582808 (E_RNA) where: Base-Base interactions energy: -250.935 where: short stacking energy: -112.122 Base-Backbone interact. energy: -0.012 local terms energy: -125.635634 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -35.780 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -364.447488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.447488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.537258 (E_RNA) where: Base-Base interactions energy: -241.519 where: short stacking energy: -101.413 Base-Backbone interact. energy: -0.044 local terms energy: -122.973302 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -358.369952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.369952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.493917 (E_RNA) where: Base-Base interactions energy: -247.728 where: short stacking energy: -107.559 Base-Backbone interact. energy: -0.285 local terms energy: -110.481034 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -33.390 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: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -344.533017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.533017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.581018 (E_RNA) where: Base-Base interactions energy: -238.693 where: short stacking energy: -100.372 Base-Backbone interact. energy: -0.094 local terms energy: -105.794546 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -32.683 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -347.792650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.792650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.600884 (E_RNA) where: Base-Base interactions energy: -240.344 where: short stacking energy: -109.693 Base-Backbone interact. energy: -0.175 local terms energy: -108.081551 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -32.494 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -343.816735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.816735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.992076 (E_RNA) where: Base-Base interactions energy: -244.068 where: short stacking energy: -101.557 Base-Backbone interact. energy: -0.076 local terms energy: -99.847981 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -27.342 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: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -327.524408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.524408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.939580 (E_RNA) where: Base-Base interactions energy: -220.162 where: short stacking energy: -102.597 Base-Backbone interact. energy: -0.004 local terms energy: -107.773221 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -392.628270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.628270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.817700 (E_RNA) where: Base-Base interactions energy: -273.013 where: short stacking energy: -125.560 Base-Backbone interact. energy: -0.215 local terms energy: -119.589441 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -380.785892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.785892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.811596 (E_RNA) where: Base-Base interactions energy: -257.249 where: short stacking energy: -120.312 Base-Backbone interact. energy: -0.067 local terms energy: -123.495506 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -33.053 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: 188 Temperature: 1.000000 Total energy: -375.981990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.981990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.122503 (E_RNA) where: Base-Base interactions energy: -257.303 where: short stacking energy: -116.186 Base-Backbone interact. energy: -0.049 local terms energy: -118.770225 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -360.860319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.860319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.315587 (E_RNA) where: Base-Base interactions energy: -240.431 where: short stacking energy: -114.288 Base-Backbone interact. energy: -0.281 local terms energy: -120.603531 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -361.914292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.914292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.110217 (E_RNA) where: Base-Base interactions energy: -250.288 where: short stacking energy: -107.998 Base-Backbone interact. energy: -0.023 local terms energy: -111.798949 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -34.556 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -360.111978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.111978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.210295 (E_RNA) where: Base-Base interactions energy: -242.319 where: short stacking energy: -102.489 Base-Backbone interact. energy: -0.290 local terms energy: -117.600729 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -32.930 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -349.327731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.327731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.395737 (E_RNA) where: Base-Base interactions energy: -236.955 where: short stacking energy: -102.942 Base-Backbone interact. energy: 0.125 local terms energy: -112.565821 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -32.050 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -327.209662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.209662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.562366 (E_RNA) where: Base-Base interactions energy: -226.967 where: short stacking energy: -99.190 Base-Backbone interact. energy: -0.068 local terms energy: -100.527814 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -28.673 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: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -320.665188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.665188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.045525 (E_RNA) where: Base-Base interactions energy: -214.980 where: short stacking energy: -83.542 Base-Backbone interact. energy: -0.327 local terms energy: -105.738965 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -31.621 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -328.337557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.337557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.813638 (E_RNA) where: Base-Base interactions energy: -233.878 where: short stacking energy: -95.627 Base-Backbone interact. energy: -0.078 local terms energy: -94.858053 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -28.249 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -401.015334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.015334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.130493 (E_RNA) where: Base-Base interactions energy: -275.968 where: short stacking energy: -129.634 Base-Backbone interact. energy: -0.001 local terms energy: -125.161477 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -387.696394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.696394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.815964 (E_RNA) where: Base-Base interactions energy: -267.175 where: short stacking energy: -113.442 Base-Backbone interact. energy: -0.452 local terms energy: -120.188603 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -376.620886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.620886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.688066 (E_RNA) where: Base-Base interactions energy: -255.063 where: short stacking energy: -113.623 Base-Backbone interact. energy: -0.002 local terms energy: -121.622985 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -33.937 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: 189 Temperature: 1.050000 Total energy: -375.863799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.863799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.893432 (E_RNA) where: Base-Base interactions energy: -260.223 where: short stacking energy: -113.196 Base-Backbone interact. energy: -0.201 local terms energy: -115.469647 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -32.880 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: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -360.626169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.626169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.830740 (E_RNA) where: Base-Base interactions energy: -246.600 where: short stacking energy: -110.438 Base-Backbone interact. energy: -0.222 local terms energy: -114.009121 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -31.481 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: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -365.931718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.931718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.987180 (E_RNA) where: Base-Base interactions energy: -252.054 where: short stacking energy: -114.920 Base-Backbone interact. energy: -0.010 local terms energy: -113.923664 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -360.612034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.612034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.772202 (E_RNA) where: Base-Base interactions energy: -251.381 where: short stacking energy: -113.922 Base-Backbone interact. energy: -0.409 local terms energy: -108.982317 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -30.733 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: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -344.882885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.882885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.910744 (E_RNA) where: Base-Base interactions energy: -242.622 where: short stacking energy: -101.544 Base-Backbone interact. energy: -0.294 local terms energy: -101.995031 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -28.117 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: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -333.026685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.026685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.262440 (E_RNA) where: Base-Base interactions energy: -224.818 where: short stacking energy: -104.618 Base-Backbone interact. energy: -0.001 local terms energy: -108.442947 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -31.706 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: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -326.541165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.541165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.673543 (E_RNA) where: Base-Base interactions energy: -229.128 where: short stacking energy: -98.748 Base-Backbone interact. energy: 2.326 local terms energy: -99.871513 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -395.707279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.707279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.039515 (E_RNA) where: Base-Base interactions energy: -271.006 where: short stacking energy: -117.544 Base-Backbone interact. energy: -0.002 local terms energy: -125.031726 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -379.723597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.723597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.966001 (E_RNA) where: Base-Base interactions energy: -255.133 where: short stacking energy: -110.900 Base-Backbone interact. energy: -0.027 local terms energy: -124.806858 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -34.686 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: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -380.148917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.148917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.286062 (E_RNA) where: Base-Base interactions energy: -257.705 where: short stacking energy: -115.184 Base-Backbone interact. energy: -0.003 local terms energy: -122.578125 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -363.147177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.147177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.373464 (E_RNA) where: Base-Base interactions energy: -251.311 where: short stacking energy: -116.272 Base-Backbone interact. energy: -0.013 local terms energy: -112.049057 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -32.230 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: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -363.442923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.442923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.666929 (E_RNA) where: Base-Base interactions energy: -255.798 where: short stacking energy: -117.931 Base-Backbone interact. energy: -0.458 local terms energy: -107.411353 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -36.184 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: 190 Temperature: 1.150000 Total energy: -357.979285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.979285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.115517 (E_RNA) where: Base-Base interactions energy: -235.944 where: short stacking energy: -109.109 Base-Backbone interact. energy: -0.157 local terms energy: -122.013779 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -355.295452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.295452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.523429 (E_RNA) where: Base-Base interactions energy: -245.024 where: short stacking energy: -111.997 Base-Backbone interact. energy: -0.010 local terms energy: -110.489560 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -34.850 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: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -342.080119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.080119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.302800 (E_RNA) where: Base-Base interactions energy: -227.508 where: short stacking energy: -100.074 Base-Backbone interact. energy: -0.072 local terms energy: -114.723008 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -32.083 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -353.320207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.320207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.858361 (E_RNA) where: Base-Base interactions energy: -238.710 where: short stacking energy: -104.150 Base-Backbone interact. energy: -0.468 local terms energy: -114.680583 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -317.898656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.898656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.294021 (E_RNA) where: Base-Base interactions energy: -220.814 where: short stacking energy: -101.346 Base-Backbone interact. energy: -0.002 local terms energy: -97.477416 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -3.987 tors. eta vs tors. theta energy: -31.384 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -397.117394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.117394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.231897 (E_RNA) where: Base-Base interactions energy: -264.489 where: short stacking energy: -117.844 Base-Backbone interact. energy: -0.648 local terms energy: -132.094609 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -386.717998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.717998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.123717 (E_RNA) where: Base-Base interactions energy: -260.838 where: short stacking energy: -115.063 Base-Backbone interact. energy: 0.734 local terms energy: -127.018921 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -381.475699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.475699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.926305 (E_RNA) where: Base-Base interactions energy: -253.326 where: short stacking energy: -114.807 Base-Backbone interact. energy: -0.733 local terms energy: -127.867057 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -368.415066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.415066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.440003 (E_RNA) where: Base-Base interactions energy: -255.056 where: short stacking energy: -101.294 Base-Backbone interact. energy: -1.463 local terms energy: -111.920581 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -31.036 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: 191 Temperature: 1.100000 Total energy: -367.235697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.235697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.329431 (E_RNA) where: Base-Base interactions energy: -249.358 where: short stacking energy: -107.729 Base-Backbone interact. energy: -0.069 local terms energy: -117.902617 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -366.689175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.689175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.175397 (E_RNA) where: Base-Base interactions energy: -243.376 where: short stacking energy: -110.037 Base-Backbone interact. energy: -0.869 local terms energy: -122.930581 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -349.544907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.544907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.691366 (E_RNA) where: Base-Base interactions energy: -235.595 where: short stacking energy: -95.753 Base-Backbone interact. energy: -1.067 local terms energy: -113.029892 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -27.896 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -335.459135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.459135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.784323 (E_RNA) where: Base-Base interactions energy: -228.019 where: short stacking energy: -101.144 Base-Backbone interact. energy: 0.654 local terms energy: -108.418845 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -28.898 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: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -329.028353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.028353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.769517 (E_RNA) where: Base-Base interactions energy: -217.389 where: short stacking energy: -97.511 Base-Backbone interact. energy: -0.096 local terms energy: -112.283802 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -31.301 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -296.294014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.294014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.611009 (E_RNA) where: Base-Base interactions energy: -203.713 where: short stacking energy: -89.232 Base-Backbone interact. energy: 0.764 local terms energy: -96.662212 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: 3.317 (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: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -390.619071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.619071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.945850 (E_RNA) where: Base-Base interactions energy: -263.508 where: short stacking energy: -119.569 Base-Backbone interact. energy: -0.472 local terms energy: -126.965491 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -382.588067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.588067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.588067 (E_RNA) where: Base-Base interactions energy: -259.629 where: short stacking energy: -115.797 Base-Backbone interact. energy: -0.477 local terms energy: -122.482015 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -33.493 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: 192 Temperature: 1.000000 Total energy: -376.290449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.290449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.661728 (E_RNA) where: Base-Base interactions energy: -263.022 where: short stacking energy: -110.524 Base-Backbone interact. energy: -0.002 local terms energy: -113.637371 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -32.555 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: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -373.195101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.195101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.311743 (E_RNA) where: Base-Base interactions energy: -253.451 where: short stacking energy: -110.534 Base-Backbone interact. energy: -0.281 local terms energy: -119.579263 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -35.818 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: 192 Temperature: 1.100000 Total energy: -363.838256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.838256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.990604 (E_RNA) where: Base-Base interactions energy: -248.000 where: short stacking energy: -107.117 Base-Backbone interact. energy: 1.288 local terms energy: -117.278394 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -32.585 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: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -357.240711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.240711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.617355 (E_RNA) where: Base-Base interactions energy: -240.818 where: short stacking energy: -107.234 Base-Backbone interact. energy: -0.180 local terms energy: -116.620109 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -32.451 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -358.868720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.868720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.015211 (E_RNA) where: Base-Base interactions energy: -237.398 where: short stacking energy: -111.202 Base-Backbone interact. energy: -0.074 local terms energy: -121.544080 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -34.106 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: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -330.821474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.821474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.595178 (E_RNA) where: Base-Base interactions energy: -228.993 where: short stacking energy: -95.946 Base-Backbone interact. energy: -0.080 local terms energy: -102.522823 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -26.551 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: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -344.250133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.250133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.660900 (E_RNA) where: Base-Base interactions energy: -231.888 where: short stacking energy: -100.190 Base-Backbone interact. energy: 0.682 local terms energy: -113.454952 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -34.193 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -320.755086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.755086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.849664 (E_RNA) where: Base-Base interactions energy: -231.541 where: short stacking energy: -98.859 Base-Backbone interact. energy: 0.820 local terms energy: -90.128208 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -29.995 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -398.112460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.112460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.216372 (E_RNA) where: Base-Base interactions energy: -273.584 where: short stacking energy: -123.369 Base-Backbone interact. energy: -0.085 local terms energy: -124.547098 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -380.498364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.498364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.791415 (E_RNA) where: Base-Base interactions energy: -261.610 where: short stacking energy: -112.474 Base-Backbone interact. energy: 0.265 local terms energy: -119.446366 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -34.195 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: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -378.925174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.925174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.949894 (E_RNA) where: Base-Base interactions energy: -261.114 where: short stacking energy: -115.951 Base-Backbone interact. energy: -0.042 local terms energy: -117.793620 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -34.688 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: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -372.821207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.821207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.027813 (E_RNA) where: Base-Base interactions energy: -264.606 where: short stacking energy: -118.318 Base-Backbone interact. energy: -2.033 local terms energy: -106.388124 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -35.111 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -366.829145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.829145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.135420 (E_RNA) where: Base-Base interactions energy: -243.699 where: short stacking energy: -109.520 Base-Backbone interact. energy: -0.302 local terms energy: -123.134341 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -32.540 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -357.187240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.187240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.435615 (E_RNA) where: Base-Base interactions energy: -246.316 where: short stacking energy: -97.727 Base-Backbone interact. energy: -0.259 local terms energy: -110.860582 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -28.196 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -353.646174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.646174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.027010 (E_RNA) where: Base-Base interactions energy: -243.044 where: short stacking energy: -110.652 Base-Backbone interact. energy: -0.753 local terms energy: -110.229592 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -30.649 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -324.287291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.287291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.775428 (E_RNA) where: Base-Base interactions energy: -231.805 where: short stacking energy: -96.485 Base-Backbone interact. energy: -0.246 local terms energy: -92.724917 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -21.074 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: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -331.359577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.359577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.116688 (E_RNA) where: Base-Base interactions energy: -233.269 where: short stacking energy: -103.294 Base-Backbone interact. energy: -0.001 local terms energy: -98.846685 where: bonds (distance) C4'-P energy: -5.194 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -31.407 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: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -323.474345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.474345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.652506 (E_RNA) where: Base-Base interactions energy: -227.562 where: short stacking energy: -99.827 Base-Backbone interact. energy: -0.013 local terms energy: -96.077779 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -13.195 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -29.096 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -392.906800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.906800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.028291 (E_RNA) where: Base-Base interactions energy: -266.138 where: short stacking energy: -116.932 Base-Backbone interact. energy: -0.197 local terms energy: -126.693147 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -389.367286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.367286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.419085 (E_RNA) where: Base-Base interactions energy: -262.528 where: short stacking energy: -123.849 Base-Backbone interact. energy: -0.379 local terms energy: -126.512158 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -387.262884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.262884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.361180 (E_RNA) where: Base-Base interactions energy: -263.700 where: short stacking energy: -124.699 Base-Backbone interact. energy: -0.932 local terms energy: -122.728585 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -33.944 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -367.866859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.866859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.905344 (E_RNA) where: Base-Base interactions energy: -251.202 where: short stacking energy: -109.411 Base-Backbone interact. energy: -0.005 local terms energy: -116.698815 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -370.762396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.762396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.213748 (E_RNA) where: Base-Base interactions energy: -250.426 where: short stacking energy: -107.702 Base-Backbone interact. energy: -0.614 local terms energy: -120.174048 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -346.477171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.477171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.257371 (E_RNA) where: Base-Base interactions energy: -238.652 where: short stacking energy: -101.477 Base-Backbone interact. energy: -0.162 local terms energy: -108.442763 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -32.203 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: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -343.743690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.743690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.190506 (E_RNA) where: Base-Base interactions energy: -232.111 where: short stacking energy: -106.774 Base-Backbone interact. energy: -0.599 local terms energy: -111.480272 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -33.230 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: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -343.126626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.126626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.535729 (E_RNA) where: Base-Base interactions energy: -238.472 where: short stacking energy: -103.371 Base-Backbone interact. energy: -0.323 local terms energy: -104.740599 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -31.663 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -338.069613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.069613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.251477 (E_RNA) where: Base-Base interactions energy: -236.082 where: short stacking energy: -95.876 Base-Backbone interact. energy: -0.004 local terms energy: -102.165637 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -26.941 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -310.556680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.556680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.081412 (E_RNA) where: Base-Base interactions energy: -220.060 where: short stacking energy: -83.363 Base-Backbone interact. energy: -0.123 local terms energy: -90.898211 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -5.898 tors. eta vs tors. theta energy: -26.128 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -391.294582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.294582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.501432 (E_RNA) where: Base-Base interactions energy: -263.010 where: short stacking energy: -120.883 Base-Backbone interact. energy: 0.809 local terms energy: -129.300500 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -34.214 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -389.770137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.770137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.864553 (E_RNA) where: Base-Base interactions energy: -264.271 where: short stacking energy: -116.335 Base-Backbone interact. energy: -0.233 local terms energy: -125.361519 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -34.830 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: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -383.947011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.947011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.149575 (E_RNA) where: Base-Base interactions energy: -259.559 where: short stacking energy: -118.390 Base-Backbone interact. energy: -0.067 local terms energy: -124.523261 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -34.343 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: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -361.338306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.338306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.424784 (E_RNA) where: Base-Base interactions energy: -245.249 where: short stacking energy: -111.248 Base-Backbone interact. energy: -0.098 local terms energy: -116.077045 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -32.938 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: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -368.688060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.688060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.523201 (E_RNA) where: Base-Base interactions energy: -241.118 where: short stacking energy: -113.136 Base-Backbone interact. energy: -0.003 local terms energy: -128.402264 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -33.831 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: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -351.613054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.613054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.777080 (E_RNA) where: Base-Base interactions energy: -232.013 where: short stacking energy: -104.444 Base-Backbone interact. energy: -0.106 local terms energy: -119.657452 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -33.384 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: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -352.233647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.233647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.545032 (E_RNA) where: Base-Base interactions energy: -238.091 where: short stacking energy: -111.548 Base-Backbone interact. energy: 0.540 local terms energy: -114.993840 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -33.228 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -333.712061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.712061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.942013 (E_RNA) where: Base-Base interactions energy: -239.764 where: short stacking energy: -106.287 Base-Backbone interact. energy: -0.034 local terms energy: -94.144527 where: bonds (distance) C4'-P energy: -9.392 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -25.265 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -321.604716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.604716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.593855 (E_RNA) where: Base-Base interactions energy: -211.774 where: short stacking energy: -93.153 Base-Backbone interact. energy: -0.005 local terms energy: -110.815090 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -28.549 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -284.783568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.783568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.843182 (E_RNA) where: Base-Base interactions energy: -196.578 where: short stacking energy: -78.169 Base-Backbone interact. energy: -0.041 local terms energy: -91.224008 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -22.813 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -397.309933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.309933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.313882 (E_RNA) where: Base-Base interactions energy: -266.651 where: short stacking energy: -127.623 Base-Backbone interact. energy: -0.025 local terms energy: -130.637902 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -36.343 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -389.118364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.118364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.172041 (E_RNA) where: Base-Base interactions energy: -267.131 where: short stacking energy: -123.284 Base-Backbone interact. energy: -0.003 local terms energy: -122.038795 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -38.682 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: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -395.102069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.102069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.328891 (E_RNA) where: Base-Base interactions energy: -264.239 where: short stacking energy: -113.819 Base-Backbone interact. energy: -0.152 local terms energy: -130.937637 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -36.379 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: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -376.155630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.155630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.412944 (E_RNA) where: Base-Base interactions energy: -257.768 where: short stacking energy: -117.890 Base-Backbone interact. energy: -0.326 local terms energy: -118.318878 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -31.937 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -378.823159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.823159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.906933 (E_RNA) where: Base-Base interactions energy: -258.077 where: short stacking energy: -114.185 Base-Backbone interact. energy: -0.015 local terms energy: -120.815160 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -353.078449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.078449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.484860 (E_RNA) where: Base-Base interactions energy: -236.204 where: short stacking energy: -101.777 Base-Backbone interact. energy: -0.000 local terms energy: -117.280164 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -350.760886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.760886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.840679 (E_RNA) where: Base-Base interactions energy: -246.928 where: short stacking energy: -110.406 Base-Backbone interact. energy: 0.171 local terms energy: -104.083993 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -31.841 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -343.434970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.434970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.741444 (E_RNA) where: Base-Base interactions energy: -232.140 where: short stacking energy: -102.735 Base-Backbone interact. energy: -0.080 local terms energy: -111.520960 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -28.994 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -327.476911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.476911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.685699 (E_RNA) where: Base-Base interactions energy: -234.817 where: short stacking energy: -101.788 Base-Backbone interact. energy: -0.013 local terms energy: -92.855059 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -12.462 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -30.677 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: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -329.627463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.627463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.147471 (E_RNA) where: Base-Base interactions energy: -232.553 where: short stacking energy: -106.241 Base-Backbone interact. energy: -0.091 local terms energy: -97.503040 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -28.189 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -387.278238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.278238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.288308 (E_RNA) where: Base-Base interactions energy: -264.590 where: short stacking energy: -115.993 Base-Backbone interact. energy: -0.961 local terms energy: -121.737360 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -32.918 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -380.077652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.077652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.376520 (E_RNA) where: Base-Base interactions energy: -250.052 where: short stacking energy: -116.502 Base-Backbone interact. energy: -0.212 local terms energy: -130.112524 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -35.247 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: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -376.697668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.697668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.954796 (E_RNA) where: Base-Base interactions energy: -258.075 where: short stacking energy: -111.812 Base-Backbone interact. energy: -0.830 local terms energy: -118.049242 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -383.170253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.170253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.353432 (E_RNA) where: Base-Base interactions energy: -255.978 where: short stacking energy: -112.863 Base-Backbone interact. energy: -0.248 local terms energy: -127.126807 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -36.349 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: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -353.796035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.796035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.936189 (E_RNA) where: Base-Base interactions energy: -232.207 where: short stacking energy: -105.687 Base-Backbone interact. energy: -0.592 local terms energy: -121.137284 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -33.880 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -354.207094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.207094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.353150 (E_RNA) where: Base-Base interactions energy: -240.040 where: short stacking energy: -106.812 Base-Backbone interact. energy: -0.555 local terms energy: -113.758095 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -349.667363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.667363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.861361 (E_RNA) where: Base-Base interactions energy: -247.500 where: short stacking energy: -116.021 Base-Backbone interact. energy: -0.058 local terms energy: -102.303435 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -345.533323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.533323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.836045 (E_RNA) where: Base-Base interactions energy: -227.021 where: short stacking energy: -104.191 Base-Backbone interact. energy: -1.027 local terms energy: -117.788282 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -29.341 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: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -338.772721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.772721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.001922 (E_RNA) where: Base-Base interactions energy: -232.219 where: short stacking energy: -104.680 Base-Backbone interact. energy: 0.125 local terms energy: -106.907427 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -317.747873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.747873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.860895 (E_RNA) where: Base-Base interactions energy: -223.639 where: short stacking energy: -96.098 Base-Backbone interact. energy: -0.018 local terms energy: -94.203494 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -11.954 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -29.238 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: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -394.838001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.838001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.961087 (E_RNA) where: Base-Base interactions energy: -267.407 where: short stacking energy: -115.093 Base-Backbone interact. energy: -0.578 local terms energy: -126.975987 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -36.635 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: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -385.707280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.707280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.870435 (E_RNA) where: Base-Base interactions energy: -258.979 where: short stacking energy: -110.597 Base-Backbone interact. energy: -0.468 local terms energy: -126.423120 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -32.392 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -380.657377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.657377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.845475 (E_RNA) where: Base-Base interactions energy: -262.258 where: short stacking energy: -117.022 Base-Backbone interact. energy: 0.094 local terms energy: -118.681357 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -30.535 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -375.524392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.524392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.690716 (E_RNA) where: Base-Base interactions energy: -251.622 where: short stacking energy: -99.723 Base-Backbone interact. energy: -0.162 local terms energy: -123.906907 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -32.421 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: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -362.982300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.982300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.110861 (E_RNA) where: Base-Base interactions energy: -250.666 where: short stacking energy: -113.783 Base-Backbone interact. energy: -0.034 local terms energy: -112.410702 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -36.039 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: 198 Temperature: 1.150000 Total energy: -348.715004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.715004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.947265 (E_RNA) where: Base-Base interactions energy: -236.942 where: short stacking energy: -104.041 Base-Backbone interact. energy: -0.142 local terms energy: -111.862722 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -31.868 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: 198 Temperature: 1.200000 Total energy: -349.419595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.419595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.578794 (E_RNA) where: Base-Base interactions energy: -234.689 where: short stacking energy: -102.947 Base-Backbone interact. energy: -0.051 local terms energy: -114.839410 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -33.260 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: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -351.630193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.630193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.859782 (E_RNA) where: Base-Base interactions energy: -246.471 where: short stacking energy: -99.083 Base-Backbone interact. energy: 0.520 local terms energy: -105.909353 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -34.858 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -338.544563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.544563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.001830 (E_RNA) where: Base-Base interactions energy: -229.028 where: short stacking energy: -98.984 Base-Backbone interact. energy: -0.097 local terms energy: -109.877199 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -32.930 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: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -317.878968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.878968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.200786 (E_RNA) where: Base-Base interactions energy: -219.057 where: short stacking energy: -90.712 Base-Backbone interact. energy: -0.294 local terms energy: -98.850526 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -22.115 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -397.280827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.280827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.552581 (E_RNA) where: Base-Base interactions energy: -265.548 where: short stacking energy: -117.679 Base-Backbone interact. energy: -0.381 local terms energy: -131.623632 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -386.807542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.807542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.113210 (E_RNA) where: Base-Base interactions energy: -265.853 where: short stacking energy: -116.525 Base-Backbone interact. energy: -0.003 local terms energy: -121.257276 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -376.775822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.775822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.013728 (E_RNA) where: Base-Base interactions energy: -268.164 where: short stacking energy: -121.982 Base-Backbone interact. energy: 0.229 local terms energy: -109.078760 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -35.014 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: 199 Temperature: 1.050000 Total energy: -375.896776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.896776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.088732 (E_RNA) where: Base-Base interactions energy: -261.362 where: short stacking energy: -120.490 Base-Backbone interact. energy: -0.072 local terms energy: -114.654879 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -361.236083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.236083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.417218 (E_RNA) where: Base-Base interactions energy: -243.794 where: short stacking energy: -108.148 Base-Backbone interact. energy: -0.001 local terms energy: -117.622150 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -368.985472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.985472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.184868 (E_RNA) where: Base-Base interactions energy: -250.879 where: short stacking energy: -117.450 Base-Backbone interact. energy: -0.059 local terms energy: -118.246529 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -331.773244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.773244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.801617 (E_RNA) where: Base-Base interactions energy: -225.002 where: short stacking energy: -97.955 Base-Backbone interact. energy: -0.154 local terms energy: -109.645870 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -28.943 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -350.306964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.306964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.365577 (E_RNA) where: Base-Base interactions energy: -238.385 where: short stacking energy: -111.374 Base-Backbone interact. energy: -0.033 local terms energy: -111.947548 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -35.273 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: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -325.356762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.356762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.549180 (E_RNA) where: Base-Base interactions energy: -226.283 where: short stacking energy: -97.916 Base-Backbone interact. energy: -0.594 local terms energy: -98.671653 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -28.658 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -307.526944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.526944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.580930 (E_RNA) where: Base-Base interactions energy: -207.264 where: short stacking energy: -87.933 Base-Backbone interact. energy: -0.684 local terms energy: -100.633736 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -27.970 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: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -392.639757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.639757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.866538 (E_RNA) where: Base-Base interactions energy: -264.757 where: short stacking energy: -124.494 Base-Backbone interact. energy: -0.026 local terms energy: -128.083142 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -393.119062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.119062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.480872 (E_RNA) where: Base-Base interactions energy: -266.282 where: short stacking energy: -121.390 Base-Backbone interact. energy: -0.101 local terms energy: -127.097434 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -378.978467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.978467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.096593 (E_RNA) where: Base-Base interactions energy: -256.677 where: short stacking energy: -115.908 Base-Backbone interact. energy: -0.002 local terms energy: -122.417775 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -34.377 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -361.795623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.795623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.997060 (E_RNA) where: Base-Base interactions energy: -250.439 where: short stacking energy: -109.080 Base-Backbone interact. energy: 1.227 local terms energy: -112.784985 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -31.808 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: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -363.443372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.443372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.538296 (E_RNA) where: Base-Base interactions energy: -243.137 where: short stacking energy: -103.168 Base-Backbone interact. energy: -0.013 local terms energy: -120.388003 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -37.262 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: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -354.182503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.182503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.326266 (E_RNA) where: Base-Base interactions energy: -240.041 where: short stacking energy: -106.905 Base-Backbone interact. energy: -0.211 local terms energy: -114.074486 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -31.848 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -359.559026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.559026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.708529 (E_RNA) where: Base-Base interactions energy: -241.931 where: short stacking energy: -110.451 Base-Backbone interact. energy: -0.007 local terms energy: -117.770994 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -34.836 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: 200 Temperature: 1.250000 Total energy: -332.066179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.066179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.374378 (E_RNA) where: Base-Base interactions energy: -233.098 where: short stacking energy: -100.830 Base-Backbone interact. energy: -0.086 local terms energy: -99.189864 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -8.824 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -31.152 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -343.000716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.000716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.248355 (E_RNA) where: Base-Base interactions energy: -223.448 where: short stacking energy: -101.862 Base-Backbone interact. energy: -0.085 local terms energy: -119.715480 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -34.523 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: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -282.325565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.325565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.789998 (E_RNA) where: Base-Base interactions energy: -193.975 where: short stacking energy: -87.027 Base-Backbone interact. energy: 3.256 local terms energy: -94.070782 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -11.401 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -29.664 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -385.181608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.181608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.359177 (E_RNA) where: Base-Base interactions energy: -269.540 where: short stacking energy: -123.930 Base-Backbone interact. energy: -0.011 local terms energy: -115.807715 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -380.698201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.698201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.711717 (E_RNA) where: Base-Base interactions energy: -255.953 where: short stacking energy: -111.615 Base-Backbone interact. energy: -0.289 local terms energy: -124.469570 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -32.552 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -371.081540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.081540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.111741 (E_RNA) where: Base-Base interactions energy: -248.700 where: short stacking energy: -109.467 Base-Backbone interact. energy: -0.005 local terms energy: -122.407012 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -33.577 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: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -363.592333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.592333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.712481 (E_RNA) where: Base-Base interactions energy: -243.032 where: short stacking energy: -104.228 Base-Backbone interact. energy: -0.166 local terms energy: -120.514681 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -36.601 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: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -382.158097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.158097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.303269 (E_RNA) where: Base-Base interactions energy: -259.741 where: short stacking energy: -115.268 Base-Backbone interact. energy: -0.878 local terms energy: -121.683644 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -348.679457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.679457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.082448 (E_RNA) where: Base-Base interactions energy: -243.135 where: short stacking energy: -108.349 Base-Backbone interact. energy: -0.105 local terms energy: -105.842722 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -30.425 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -357.652672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.652672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.166645 (E_RNA) where: Base-Base interactions energy: -242.394 where: short stacking energy: -103.015 Base-Backbone interact. energy: -1.830 local terms energy: -113.943115 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -33.104 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -340.402095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.402095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.784716 (E_RNA) where: Base-Base interactions energy: -231.380 where: short stacking energy: -101.046 Base-Backbone interact. energy: 0.246 local terms energy: -109.650821 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -33.090 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: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -330.853400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.853400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.052341 (E_RNA) where: Base-Base interactions energy: -238.364 where: short stacking energy: -99.254 Base-Backbone interact. energy: -0.190 local terms energy: -92.497799 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -13.875 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -5.834 tors. eta vs tors. theta energy: -31.233 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -286.883493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.883493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.823812 (E_RNA) where: Base-Base interactions energy: -185.824 where: short stacking energy: -80.093 Base-Backbone interact. energy: -0.592 local terms energy: -103.407830 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -24.243 Dist. restrs. and SS energy: 2.940 (S_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: 202 Temperature: 0.900000 Total energy: -396.701499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.701499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.861583 (E_RNA) where: Base-Base interactions energy: -274.659 where: short stacking energy: -128.007 Base-Backbone interact. energy: -0.788 local terms energy: -121.414247 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -35.454 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: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -378.375374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.375374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.654361 (E_RNA) where: Base-Base interactions energy: -252.768 where: short stacking energy: -107.790 Base-Backbone interact. energy: -0.370 local terms energy: -125.516035 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -376.529124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.529124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.787336 (E_RNA) where: Base-Base interactions energy: -261.648 where: short stacking energy: -115.897 Base-Backbone interact. energy: 0.021 local terms energy: -115.160031 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -34.596 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: 202 Temperature: 1.050000 Total energy: -371.697329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.697329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.729487 (E_RNA) where: Base-Base interactions energy: -251.904 where: short stacking energy: -118.573 Base-Backbone interact. energy: -0.284 local terms energy: -119.541593 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -31.483 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: 202 Temperature: 1.100000 Total energy: -348.889570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.889570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.322420 (E_RNA) where: Base-Base interactions energy: -236.621 where: short stacking energy: -105.158 Base-Backbone interact. energy: -0.764 local terms energy: -111.937303 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -31.608 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: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -352.995201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.995201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.099390 (E_RNA) where: Base-Base interactions energy: -248.337 where: short stacking energy: -106.857 Base-Backbone interact. energy: -0.002 local terms energy: -104.760009 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -33.020 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: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -346.729981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.729981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.806618 (E_RNA) where: Base-Base interactions energy: -236.157 where: short stacking energy: -102.207 Base-Backbone interact. energy: -0.011 local terms energy: -110.638308 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -33.416 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: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -341.851570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.851570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.005249 (E_RNA) where: Base-Base interactions energy: -238.403 where: short stacking energy: -99.570 Base-Backbone interact. energy: -0.372 local terms energy: -103.230874 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -29.906 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -332.291314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.291314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.641928 (E_RNA) where: Base-Base interactions energy: -232.465 where: short stacking energy: -99.401 Base-Backbone interact. energy: -0.005 local terms energy: -100.172051 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -30.365 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -274.704093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.704093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.871146 (E_RNA) where: Base-Base interactions energy: -184.201 where: short stacking energy: -83.172 Base-Backbone interact. energy: -0.643 local terms energy: -96.027033 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -25.985 Dist. restrs. and SS energy: 6.167 (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: 203 Temperature: 0.900000 Total energy: -390.678524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.678524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.734695 (E_RNA) where: Base-Base interactions energy: -268.579 where: short stacking energy: -122.989 Base-Backbone interact. energy: 1.055 local terms energy: -123.210258 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -388.606321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.606321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.681440 (E_RNA) where: Base-Base interactions energy: -266.826 where: short stacking energy: -116.311 Base-Backbone interact. energy: -0.036 local terms energy: -121.820128 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -377.930229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.930229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.139736 (E_RNA) where: Base-Base interactions energy: -256.583 where: short stacking energy: -116.264 Base-Backbone interact. energy: -0.253 local terms energy: -121.303035 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -38.927 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: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -364.358398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.358398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.538605 (E_RNA) where: Base-Base interactions energy: -247.250 where: short stacking energy: -114.430 Base-Backbone interact. energy: -0.011 local terms energy: -117.277507 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -35.688 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -365.770151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.770151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.884711 (E_RNA) where: Base-Base interactions energy: -255.719 where: short stacking energy: -118.586 Base-Backbone interact. energy: -0.106 local terms energy: -110.059695 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -33.093 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: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -361.994646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.994646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.324179 (E_RNA) where: Base-Base interactions energy: -250.369 where: short stacking energy: -112.677 Base-Backbone interact. energy: -0.001 local terms energy: -111.954240 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -36.260 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: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -335.896496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.896496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.289484 (E_RNA) where: Base-Base interactions energy: -239.731 where: short stacking energy: -115.066 Base-Backbone interact. energy: -0.390 local terms energy: -96.168497 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -337.339828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.339828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.971408 (E_RNA) where: Base-Base interactions energy: -226.308 where: short stacking energy: -108.853 Base-Backbone interact. energy: -0.340 local terms energy: -111.323452 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -31.406 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: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -319.294878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.294878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.638697 (E_RNA) where: Base-Base interactions energy: -219.622 where: short stacking energy: -90.695 Base-Backbone interact. energy: -0.796 local terms energy: -99.221025 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -28.417 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: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -313.341235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.341235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.644315 (E_RNA) where: Base-Base interactions energy: -219.875 where: short stacking energy: -93.504 Base-Backbone interact. energy: -0.031 local terms energy: -93.738712 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -32.676 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: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -400.864284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.864284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.920672 (E_RNA) where: Base-Base interactions energy: -272.878 where: short stacking energy: -124.708 Base-Backbone interact. energy: 0.480 local terms energy: -128.522700 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -384.697933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.697933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.749063 (E_RNA) where: Base-Base interactions energy: -267.715 where: short stacking energy: -120.850 Base-Backbone interact. energy: -0.072 local terms energy: -116.961844 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -30.324 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -371.954832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.954832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.065540 (E_RNA) where: Base-Base interactions energy: -248.792 where: short stacking energy: -103.321 Base-Backbone interact. energy: 0.085 local terms energy: -123.359192 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -32.811 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: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -376.170748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.170748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.584967 (E_RNA) where: Base-Base interactions energy: -254.620 where: short stacking energy: -113.828 Base-Backbone interact. energy: -0.442 local terms energy: -121.522451 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -359.241206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.241206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.947191 (E_RNA) where: Base-Base interactions energy: -245.718 where: short stacking energy: -108.807 Base-Backbone interact. energy: -0.340 local terms energy: -113.888867 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -359.793156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.793156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.849484 (E_RNA) where: Base-Base interactions energy: -243.982 where: short stacking energy: -106.473 Base-Backbone interact. energy: 0.049 local terms energy: -115.916165 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -35.103 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: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -340.927563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.927563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.397947 (E_RNA) where: Base-Base interactions energy: -232.767 where: short stacking energy: -106.130 Base-Backbone interact. energy: -0.097 local terms energy: -108.533918 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -30.097 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: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -339.854719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.854719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.985688 (E_RNA) where: Base-Base interactions energy: -237.658 where: short stacking energy: -96.207 Base-Backbone interact. energy: -0.210 local terms energy: -102.117593 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -13.832 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -30.031 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: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -344.424479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.424479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.931734 (E_RNA) where: Base-Base interactions energy: -237.114 where: short stacking energy: -105.537 Base-Backbone interact. energy: -0.006 local terms energy: -107.811808 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -318.508521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.508521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.794136 (E_RNA) where: Base-Base interactions energy: -222.151 where: short stacking energy: -89.405 Base-Backbone interact. energy: 1.496 local terms energy: -98.138992 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -26.710 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -391.836959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.836959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.140708 (E_RNA) where: Base-Base interactions energy: -270.935 where: short stacking energy: -120.691 Base-Backbone interact. energy: -0.882 local terms energy: -120.323782 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -397.811964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.811964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.111981 (E_RNA) where: Base-Base interactions energy: -275.190 where: short stacking energy: -128.054 Base-Backbone interact. energy: 0.104 local terms energy: -123.026249 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -35.419 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: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -368.442285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.442285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.646692 (E_RNA) where: Base-Base interactions energy: -250.620 where: short stacking energy: -111.641 Base-Backbone interact. energy: -0.025 local terms energy: -118.001744 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -31.708 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -374.494408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.494408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.559345 (E_RNA) where: Base-Base interactions energy: -254.522 where: short stacking energy: -115.158 Base-Backbone interact. energy: -0.510 local terms energy: -119.527386 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -35.229 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: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -359.297029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.297029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.575003 (E_RNA) where: Base-Base interactions energy: -232.869 where: short stacking energy: -105.102 Base-Backbone interact. energy: -0.298 local terms energy: -126.408090 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -35.114 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -354.410731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.410731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.434843 (E_RNA) where: Base-Base interactions energy: -240.531 where: short stacking energy: -105.418 Base-Backbone interact. energy: -0.232 local terms energy: -113.672012 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -32.549 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -353.557972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.557972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.841439 (E_RNA) where: Base-Base interactions energy: -240.605 where: short stacking energy: -110.769 Base-Backbone interact. energy: -1.226 local terms energy: -112.010336 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -32.400 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: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -339.461921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.461921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.135007 (E_RNA) where: Base-Base interactions energy: -231.414 where: short stacking energy: -97.601 Base-Backbone interact. energy: -0.564 local terms energy: -108.156829 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -32.007 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -340.451300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.451300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.586017 (E_RNA) where: Base-Base interactions energy: -228.038 where: short stacking energy: -96.876 Base-Backbone interact. energy: -0.101 local terms energy: -112.446902 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -31.270 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: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -340.148939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.148939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.254308 (E_RNA) where: Base-Base interactions energy: -232.900 where: short stacking energy: -107.826 Base-Backbone interact. energy: -0.001 local terms energy: -107.353949 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -13.864 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -31.955 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -388.256223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.256223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.267465 (E_RNA) where: Base-Base interactions energy: -260.652 where: short stacking energy: -114.092 Base-Backbone interact. energy: -0.643 local terms energy: -126.972693 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -37.057 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: 206 Temperature: 0.950000 Total energy: -379.532313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.532313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.854255 (E_RNA) where: Base-Base interactions energy: -258.857 where: short stacking energy: -117.998 Base-Backbone interact. energy: -0.874 local terms energy: -120.123149 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -372.509899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.509899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.921565 (E_RNA) where: Base-Base interactions energy: -253.466 where: short stacking energy: -115.336 Base-Backbone interact. energy: -0.010 local terms energy: -119.446033 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -367.766831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.766831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.436132 (E_RNA) where: Base-Base interactions energy: -247.055 where: short stacking energy: -111.956 Base-Backbone interact. energy: 0.579 local terms energy: -121.959890 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -30.966 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: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -362.650255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.650255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.805137 (E_RNA) where: Base-Base interactions energy: -246.907 where: short stacking energy: -106.889 Base-Backbone interact. energy: -0.413 local terms energy: -115.485815 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -35.059 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: 206 Temperature: 1.150000 Total energy: -346.191014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.191014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.452972 (E_RNA) where: Base-Base interactions energy: -237.016 where: short stacking energy: -105.369 Base-Backbone interact. energy: -0.596 local terms energy: -108.840599 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -31.669 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -344.790634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.790634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.901114 (E_RNA) where: Base-Base interactions energy: -236.447 where: short stacking energy: -103.905 Base-Backbone interact. energy: -0.201 local terms energy: -108.253048 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -33.600 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: 206 Temperature: 1.250000 Total energy: -339.956830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.956830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.114030 (E_RNA) where: Base-Base interactions energy: -231.629 where: short stacking energy: -105.775 Base-Backbone interact. energy: -0.245 local terms energy: -108.239757 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -33.931 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -332.757866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.757866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.244606 (E_RNA) where: Base-Base interactions energy: -226.781 where: short stacking energy: -104.814 Base-Backbone interact. energy: -0.002 local terms energy: -106.461462 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -31.435 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -320.021459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.021459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.796918 (E_RNA) where: Base-Base interactions energy: -214.012 where: short stacking energy: -96.310 Base-Backbone interact. energy: -0.041 local terms energy: -106.743972 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -33.103 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -392.496736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.496736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.532059 (E_RNA) where: Base-Base interactions energy: -267.850 where: short stacking energy: -117.970 Base-Backbone interact. energy: -0.001 local terms energy: -124.681469 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -381.165028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.165028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.269542 (E_RNA) where: Base-Base interactions energy: -253.922 where: short stacking energy: -108.110 Base-Backbone interact. energy: -0.634 local terms energy: -126.713398 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -31.503 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -374.777790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.777790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.244177 (E_RNA) where: Base-Base interactions energy: -253.859 where: short stacking energy: -116.523 Base-Backbone interact. energy: 0.747 local terms energy: -122.132888 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -378.771511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.771511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.828721 (E_RNA) where: Base-Base interactions energy: -251.895 where: short stacking energy: -108.557 Base-Backbone interact. energy: -0.326 local terms energy: -126.607591 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -34.066 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: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -359.013073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.013073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.117498 (E_RNA) where: Base-Base interactions energy: -246.344 where: short stacking energy: -101.675 Base-Backbone interact. energy: -2.017 local terms energy: -110.756720 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -35.198 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: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -366.994950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.994950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.096631 (E_RNA) where: Base-Base interactions energy: -256.719 where: short stacking energy: -114.086 Base-Backbone interact. energy: -0.567 local terms energy: -109.810440 where: bonds (distance) C4'-P energy: -11.930 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -33.689 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -344.816423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.816423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.949478 (E_RNA) where: Base-Base interactions energy: -247.584 where: short stacking energy: -112.209 Base-Backbone interact. energy: -0.588 local terms energy: -96.778144 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -325.407822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.407822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.211799 (E_RNA) where: Base-Base interactions energy: -224.197 where: short stacking energy: -100.494 Base-Backbone interact. energy: -0.690 local terms energy: -101.324489 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -26.241 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: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -331.286537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.286537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.948744 (E_RNA) where: Base-Base interactions energy: -233.761 where: short stacking energy: -105.080 Base-Backbone interact. energy: -0.035 local terms energy: -98.152564 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -33.309 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: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -316.722744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.722744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.302646 (E_RNA) where: Base-Base interactions energy: -213.882 where: short stacking energy: -92.188 Base-Backbone interact. energy: -0.128 local terms energy: -103.292790 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -393.215400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.215400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.335667 (E_RNA) where: Base-Base interactions energy: -266.016 where: short stacking energy: -112.792 Base-Backbone interact. energy: -0.575 local terms energy: -126.744658 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -35.421 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -395.334860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.334860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.672510 (E_RNA) where: Base-Base interactions energy: -265.834 where: short stacking energy: -125.955 Base-Backbone interact. energy: -1.378 local terms energy: -128.460359 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -37.567 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -380.151116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.151116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.266502 (E_RNA) where: Base-Base interactions energy: -254.263 where: short stacking energy: -114.940 Base-Backbone interact. energy: -0.059 local terms energy: -125.944652 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -378.731984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.731984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.199827 (E_RNA) where: Base-Base interactions energy: -263.938 where: short stacking energy: -113.437 Base-Backbone interact. energy: -0.047 local terms energy: -115.214029 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -31.259 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -361.771377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.771377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.883940 (E_RNA) where: Base-Base interactions energy: -247.162 where: short stacking energy: -110.156 Base-Backbone interact. energy: -0.521 local terms energy: -114.200782 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -29.854 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: 208 Temperature: 1.150000 Total energy: -362.474914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.474914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.717819 (E_RNA) where: Base-Base interactions energy: -245.331 where: short stacking energy: -113.964 Base-Backbone interact. energy: -0.413 local terms energy: -116.973761 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -33.317 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: 208 Temperature: 1.200000 Total energy: -352.392194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.392194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.608924 (E_RNA) where: Base-Base interactions energy: -247.100 where: short stacking energy: -106.761 Base-Backbone interact. energy: -0.043 local terms energy: -105.465853 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -339.831261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.831261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.945754 (E_RNA) where: Base-Base interactions energy: -237.226 where: short stacking energy: -106.496 Base-Backbone interact. energy: -0.130 local terms energy: -102.589707 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -29.301 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: 208 Temperature: 1.300000 Total energy: -339.586987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.586987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.960363 (E_RNA) where: Base-Base interactions energy: -225.959 where: short stacking energy: -107.840 Base-Backbone interact. energy: -0.489 local terms energy: -113.512071 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -318.642262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.642262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.110497 (E_RNA) where: Base-Base interactions energy: -212.531 where: short stacking energy: -92.747 Base-Backbone interact. energy: 1.405 local terms energy: -107.984297 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -26.924 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -395.612617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.612617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.677804 (E_RNA) where: Base-Base interactions energy: -267.543 where: short stacking energy: -118.217 Base-Backbone interact. energy: -0.803 local terms energy: -127.331630 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -39.818 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: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -381.036705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.036705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.580133 (E_RNA) where: Base-Base interactions energy: -256.132 where: short stacking energy: -111.657 Base-Backbone interact. energy: 0.215 local terms energy: -125.663439 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -36.783 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: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -376.756567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.756567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.879293 (E_RNA) where: Base-Base interactions energy: -262.262 where: short stacking energy: -116.693 Base-Backbone interact. energy: -0.831 local terms energy: -113.786956 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -33.725 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: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -378.971552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.971552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.417557 (E_RNA) where: Base-Base interactions energy: -259.530 where: short stacking energy: -113.713 Base-Backbone interact. energy: -0.159 local terms energy: -119.728229 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -33.098 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: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -357.437152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.437152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.583201 (E_RNA) where: Base-Base interactions energy: -254.865 where: short stacking energy: -114.166 Base-Backbone interact. energy: 0.039 local terms energy: -102.757400 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -31.874 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -360.290502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.290502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.767184 (E_RNA) where: Base-Base interactions energy: -251.942 where: short stacking energy: -113.207 Base-Backbone interact. energy: -0.402 local terms energy: -108.423387 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -29.028 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -349.378104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.378104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.619312 (E_RNA) where: Base-Base interactions energy: -230.822 where: short stacking energy: -107.300 Base-Backbone interact. energy: -0.087 local terms energy: -118.710764 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -34.619 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: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -339.640816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.640816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.235892 (E_RNA) where: Base-Base interactions energy: -238.564 where: short stacking energy: -103.549 Base-Backbone interact. energy: -0.447 local terms energy: -101.225234 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -29.854 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: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -324.945004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.945004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.974657 (E_RNA) where: Base-Base interactions energy: -221.691 where: short stacking energy: -95.334 Base-Backbone interact. energy: -0.062 local terms energy: -103.221903 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -30.172 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -332.890573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.890573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.187321 (E_RNA) where: Base-Base interactions energy: -227.759 where: short stacking energy: -93.507 Base-Backbone interact. energy: 1.490 local terms energy: -106.917780 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -31.264 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: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -390.270821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.270821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.282524 (E_RNA) where: Base-Base interactions energy: -273.145 where: short stacking energy: -122.037 Base-Backbone interact. energy: 1.451 local terms energy: -118.587882 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -387.258436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.258436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.637516 (E_RNA) where: Base-Base interactions energy: -258.548 where: short stacking energy: -121.845 Base-Backbone interact. energy: -0.042 local terms energy: -129.047880 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -372.832936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.832936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.954779 (E_RNA) where: Base-Base interactions energy: -246.649 where: short stacking energy: -111.481 Base-Backbone interact. energy: 1.392 local terms energy: -127.698222 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -35.515 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: 210 Temperature: 1.050000 Total energy: -373.197315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.197315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.368414 (E_RNA) where: Base-Base interactions energy: -254.098 where: short stacking energy: -117.427 Base-Backbone interact. energy: -0.652 local terms energy: -118.618793 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -36.135 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: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -374.202527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.202527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.347155 (E_RNA) where: Base-Base interactions energy: -257.044 where: short stacking energy: -119.112 Base-Backbone interact. energy: -0.021 local terms energy: -117.282256 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -32.813 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -365.645716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.645716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.672247 (E_RNA) where: Base-Base interactions energy: -245.309 where: short stacking energy: -107.326 Base-Backbone interact. energy: -0.002 local terms energy: -120.361525 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -29.448 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -346.826732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.826732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.221244 (E_RNA) where: Base-Base interactions energy: -238.531 where: short stacking energy: -103.505 Base-Backbone interact. energy: -0.002 local terms energy: -108.688543 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -31.014 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -334.842539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.842539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.962796 (E_RNA) where: Base-Base interactions energy: -229.469 where: short stacking energy: -101.582 Base-Backbone interact. energy: -0.734 local terms energy: -104.759544 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -27.154 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: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -336.576494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.576494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.179322 (E_RNA) where: Base-Base interactions energy: -230.233 where: short stacking energy: -99.753 Base-Backbone interact. energy: -0.009 local terms energy: -106.936992 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -33.472 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -319.726624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.726624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.862959 (E_RNA) where: Base-Base interactions energy: -212.466 where: short stacking energy: -93.140 Base-Backbone interact. energy: -0.004 local terms energy: -107.393753 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -25.496 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -383.632448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.632448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.853261 (E_RNA) where: Base-Base interactions energy: -262.132 where: short stacking energy: -116.201 Base-Backbone interact. energy: 0.999 local terms energy: -122.719837 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -39.004 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: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -380.858869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.858869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.037174 (E_RNA) where: Base-Base interactions energy: -257.857 where: short stacking energy: -111.174 Base-Backbone interact. energy: -0.097 local terms energy: -123.083326 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -380.456795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.456795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.045520 (E_RNA) where: Base-Base interactions energy: -245.958 where: short stacking energy: -121.627 Base-Backbone interact. energy: -1.182 local terms energy: -133.906128 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -37.420 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: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -369.256991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.256991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.374730 (E_RNA) where: Base-Base interactions energy: -259.499 where: short stacking energy: -118.420 Base-Backbone interact. energy: -0.042 local terms energy: -109.833435 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -35.415 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: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -365.587085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.587085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.693340 (E_RNA) where: Base-Base interactions energy: -243.514 where: short stacking energy: -101.964 Base-Backbone interact. energy: -0.640 local terms energy: -121.539310 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -36.590 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: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -357.322998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.322998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.430210 (E_RNA) where: Base-Base interactions energy: -240.959 where: short stacking energy: -109.043 Base-Backbone interact. energy: -0.305 local terms energy: -116.166305 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -31.845 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: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -356.074244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.074244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.114983 (E_RNA) where: Base-Base interactions energy: -243.065 where: short stacking energy: -105.568 Base-Backbone interact. energy: -0.016 local terms energy: -113.033903 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -31.679 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -336.808323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.808323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.873142 (E_RNA) where: Base-Base interactions energy: -238.292 where: short stacking energy: -99.430 Base-Backbone interact. energy: -0.075 local terms energy: -98.506852 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -12.804 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -30.568 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -321.281331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.281331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.807934 (E_RNA) where: Base-Base interactions energy: -216.329 where: short stacking energy: -91.787 Base-Backbone interact. energy: 0.932 local terms energy: -106.411296 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -27.095 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -334.997665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.997665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.247866 (E_RNA) where: Base-Base interactions energy: -232.752 where: short stacking energy: -106.018 Base-Backbone interact. energy: 1.056 local terms energy: -103.551778 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -33.398 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: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -389.825406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.825406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.011242 (E_RNA) where: Base-Base interactions energy: -266.214 where: short stacking energy: -121.294 Base-Backbone interact. energy: -0.595 local terms energy: -123.202892 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -36.131 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: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -382.580312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.580312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.712472 (E_RNA) where: Base-Base interactions energy: -254.329 where: short stacking energy: -111.673 Base-Backbone interact. energy: -0.072 local terms energy: -128.312308 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -386.185283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.185283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.356212 (E_RNA) where: Base-Base interactions energy: -265.607 where: short stacking energy: -115.861 Base-Backbone interact. energy: -0.468 local terms energy: -120.281405 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -35.457 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: 212 Temperature: 1.050000 Total energy: -374.821481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.821481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.836395 (E_RNA) where: Base-Base interactions energy: -254.993 where: short stacking energy: -118.060 Base-Backbone interact. energy: -0.162 local terms energy: -120.681355 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -34.447 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -352.753492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.753492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.919702 (E_RNA) where: Base-Base interactions energy: -241.351 where: short stacking energy: -98.370 Base-Backbone interact. energy: -1.571 local terms energy: -109.997717 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -31.786 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -352.394714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.394714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.470229 (E_RNA) where: Base-Base interactions energy: -242.631 where: short stacking energy: -105.765 Base-Backbone interact. energy: -0.038 local terms energy: -109.801161 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -34.459 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -357.304293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.304293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.409481 (E_RNA) where: Base-Base interactions energy: -238.138 where: short stacking energy: -104.526 Base-Backbone interact. energy: -1.721 local terms energy: -117.550966 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -33.931 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -337.389528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.389528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.723417 (E_RNA) where: Base-Base interactions energy: -237.906 where: short stacking energy: -100.011 Base-Backbone interact. energy: -0.415 local terms energy: -99.402465 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -12.178 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -32.911 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -325.410301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.410301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.493605 (E_RNA) where: Base-Base interactions energy: -226.152 where: short stacking energy: -96.690 Base-Backbone interact. energy: -0.246 local terms energy: -99.095618 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -28.865 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -328.677025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.677025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.090613 (E_RNA) where: Base-Base interactions energy: -219.471 where: short stacking energy: -93.558 Base-Backbone interact. energy: -0.402 local terms energy: -109.217057 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -32.991 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -396.073738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.073738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.464543 (E_RNA) where: Base-Base interactions energy: -280.075 where: short stacking energy: -119.663 Base-Backbone interact. energy: -0.580 local terms energy: -115.810062 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -398.445925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.445925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.702499 (E_RNA) where: Base-Base interactions energy: -274.297 where: short stacking energy: -126.636 Base-Backbone interact. energy: -0.001 local terms energy: -124.404299 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -34.800 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: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -382.086745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.086745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.318204 (E_RNA) where: Base-Base interactions energy: -257.399 where: short stacking energy: -117.155 Base-Backbone interact. energy: -1.086 local terms energy: -123.833152 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -37.193 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: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -367.450476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.450476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.011114 (E_RNA) where: Base-Base interactions energy: -248.916 where: short stacking energy: -113.729 Base-Backbone interact. energy: -0.301 local terms energy: -118.793568 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -370.324637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.324637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.585055 (E_RNA) where: Base-Base interactions energy: -247.083 where: short stacking energy: -114.907 Base-Backbone interact. energy: -0.757 local terms energy: -122.744570 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -356.417202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.417202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.247624 (E_RNA) where: Base-Base interactions energy: -238.575 where: short stacking energy: -105.681 Base-Backbone interact. energy: -0.590 local terms energy: -119.082580 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -34.066 Dist. restrs. and SS energy: 1.830 (S_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: 213 Temperature: 1.200000 Total energy: -352.028656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.028656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.161543 (E_RNA) where: Base-Base interactions energy: -243.093 where: short stacking energy: -98.184 Base-Backbone interact. energy: -0.262 local terms energy: -108.807110 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -27.195 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: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -330.774478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.774478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.237646 (E_RNA) where: Base-Base interactions energy: -226.851 where: short stacking energy: -101.570 Base-Backbone interact. energy: -0.016 local terms energy: -104.370728 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -32.145 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: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -344.230275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.230275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.430629 (E_RNA) where: Base-Base interactions energy: -232.729 where: short stacking energy: -107.817 Base-Backbone interact. energy: -0.082 local terms energy: -111.619507 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -32.107 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: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -327.931816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.931816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.358995 (E_RNA) where: Base-Base interactions energy: -235.400 where: short stacking energy: -106.661 Base-Backbone interact. energy: -0.001 local terms energy: -92.958258 where: bonds (distance) C4'-P energy: -10.966 bonds (distance) P-C4' energy: -13.193 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -33.748 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -397.584718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.584718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.762746 (E_RNA) where: Base-Base interactions energy: -262.506 where: short stacking energy: -119.374 Base-Backbone interact. energy: -3.018 local terms energy: -132.238685 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -382.416817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.416817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.592616 (E_RNA) where: Base-Base interactions energy: -251.096 where: short stacking energy: -115.875 Base-Backbone interact. energy: -0.637 local terms energy: -130.859097 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -375.207309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.207309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.469134 (E_RNA) where: Base-Base interactions energy: -248.258 where: short stacking energy: -111.923 Base-Backbone interact. energy: -0.627 local terms energy: -126.584133 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -376.536618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.536618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.666055 (E_RNA) where: Base-Base interactions energy: -254.952 where: short stacking energy: -111.467 Base-Backbone interact. energy: -1.758 local terms energy: -119.956034 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -358.628417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.628417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.866971 (E_RNA) where: Base-Base interactions energy: -240.449 where: short stacking energy: -112.106 Base-Backbone interact. energy: -0.661 local terms energy: -117.756353 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -35.574 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: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -353.908730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.908730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.188708 (E_RNA) where: Base-Base interactions energy: -246.910 where: short stacking energy: -107.932 Base-Backbone interact. energy: -0.505 local terms energy: -106.773936 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -370.894420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.894420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.900578 (E_RNA) where: Base-Base interactions energy: -246.868 where: short stacking energy: -116.019 Base-Backbone interact. energy: 0.690 local terms energy: -124.722975 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -339.414119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.414119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.583803 (E_RNA) where: Base-Base interactions energy: -239.352 where: short stacking energy: -101.192 Base-Backbone interact. energy: -0.020 local terms energy: -100.212744 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -32.284 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: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -320.721187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.721187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.531558 (E_RNA) where: Base-Base interactions energy: -213.280 where: short stacking energy: -95.061 Base-Backbone interact. energy: -0.037 local terms energy: -108.214635 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -29.200 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -312.602510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.602510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.627389 (E_RNA) where: Base-Base interactions energy: -209.333 where: short stacking energy: -93.991 Base-Backbone interact. energy: -0.083 local terms energy: -104.211040 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -26.086 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -394.724274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.724274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.037464 (E_RNA) where: Base-Base interactions energy: -272.387 where: short stacking energy: -123.805 Base-Backbone interact. energy: -0.005 local terms energy: -122.645645 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -36.218 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: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -389.926827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.926827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.017945 (E_RNA) where: Base-Base interactions energy: -258.500 where: short stacking energy: -120.173 Base-Backbone interact. energy: -0.123 local terms energy: -131.395586 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -37.870 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: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -370.596546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.596546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.757932 (E_RNA) where: Base-Base interactions energy: -246.841 where: short stacking energy: -97.327 Base-Backbone interact. energy: -0.012 local terms energy: -123.904942 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -32.130 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -359.296526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.296526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.546811 (E_RNA) where: Base-Base interactions energy: -251.337 where: short stacking energy: -89.713 Base-Backbone interact. energy: -0.155 local terms energy: -108.054633 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -29.059 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -358.275099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.275099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.515218 (E_RNA) where: Base-Base interactions energy: -244.532 where: short stacking energy: -118.379 Base-Backbone interact. energy: -0.036 local terms energy: -113.947012 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -35.174 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: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -355.035458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.035458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.775759 (E_RNA) where: Base-Base interactions energy: -238.807 where: short stacking energy: -98.139 Base-Backbone interact. energy: -0.108 local terms energy: -116.859877 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -34.728 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -355.303956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.303956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.662160 (E_RNA) where: Base-Base interactions energy: -239.879 where: short stacking energy: -103.971 Base-Backbone interact. energy: -0.519 local terms energy: -115.264277 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -29.608 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: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -334.115053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.115053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.879626 (E_RNA) where: Base-Base interactions energy: -231.668 where: short stacking energy: -101.553 Base-Backbone interact. energy: -0.004 local terms energy: -103.207282 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -309.750144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.750144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.406283 (E_RNA) where: Base-Base interactions energy: -214.695 where: short stacking energy: -88.431 Base-Backbone interact. energy: -0.070 local terms energy: -95.641334 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -19.180 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -329.042271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.042271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.485321 (E_RNA) where: Base-Base interactions energy: -229.707 where: short stacking energy: -104.398 Base-Backbone interact. energy: 3.265 local terms energy: -103.043282 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -29.050 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -394.917291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.917291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.383034 (E_RNA) where: Base-Base interactions energy: -264.472 where: short stacking energy: -120.170 Base-Backbone interact. energy: -0.805 local terms energy: -130.106063 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -393.155998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.155998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.230593 (E_RNA) where: Base-Base interactions energy: -273.500 where: short stacking energy: -118.481 Base-Backbone interact. energy: -0.197 local terms energy: -119.532922 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -35.129 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: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -371.494252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.494252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.921692 (E_RNA) where: Base-Base interactions energy: -262.310 where: short stacking energy: -110.141 Base-Backbone interact. energy: -0.531 local terms energy: -109.080587 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -360.888935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.888935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.299058 (E_RNA) where: Base-Base interactions energy: -238.563 where: short stacking energy: -113.881 Base-Backbone interact. energy: -0.019 local terms energy: -122.717257 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -33.699 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: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -364.310853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.310853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.737809 (E_RNA) where: Base-Base interactions energy: -241.001 where: short stacking energy: -111.447 Base-Backbone interact. energy: 0.161 local terms energy: -123.897944 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -32.182 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: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -375.077703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.077703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.164564 (E_RNA) where: Base-Base interactions energy: -257.877 where: short stacking energy: -111.865 Base-Backbone interact. energy: -0.038 local terms energy: -117.249118 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -34.911 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: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -355.004657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.004657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.303676 (E_RNA) where: Base-Base interactions energy: -234.826 where: short stacking energy: -108.214 Base-Backbone interact. energy: -0.984 local terms energy: -119.493924 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -350.989496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.989496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.158586 (E_RNA) where: Base-Base interactions energy: -244.013 where: short stacking energy: -100.495 Base-Backbone interact. energy: -0.437 local terms energy: -106.708405 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -32.643 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: 216 Temperature: 1.300000 Total energy: -322.651020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.651020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.910781 (E_RNA) where: Base-Base interactions energy: -225.654 where: short stacking energy: -93.027 Base-Backbone interact. energy: -0.883 local terms energy: -96.373400 where: bonds (distance) C4'-P energy: -11.556 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -26.802 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -304.210277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.210277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.843371 (E_RNA) where: Base-Base interactions energy: -202.434 where: short stacking energy: -81.904 Base-Backbone interact. energy: -0.089 local terms energy: -102.320114 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -22.796 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: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -397.500181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.500181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.544708 (E_RNA) where: Base-Base interactions energy: -271.960 where: short stacking energy: -126.223 Base-Backbone interact. energy: -0.006 local terms energy: -125.578603 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -387.646646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.646646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.728754 (E_RNA) where: Base-Base interactions energy: -265.867 where: short stacking energy: -115.486 Base-Backbone interact. energy: -1.157 local terms energy: -120.704847 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -34.513 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: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -372.196864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.196864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.304655 (E_RNA) where: Base-Base interactions energy: -249.940 where: short stacking energy: -113.551 Base-Backbone interact. energy: -0.001 local terms energy: -122.363698 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -32.202 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -374.566200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.566200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.645613 (E_RNA) where: Base-Base interactions energy: -257.326 where: short stacking energy: -115.884 Base-Backbone interact. energy: -0.075 local terms energy: -117.243758 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -32.451 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -359.873686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.873686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.158660 (E_RNA) where: Base-Base interactions energy: -248.757 where: short stacking energy: -111.135 Base-Backbone interact. energy: -0.312 local terms energy: -111.089362 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -30.820 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -344.382615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.382615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.624294 (E_RNA) where: Base-Base interactions energy: -231.244 where: short stacking energy: -109.722 Base-Backbone interact. energy: -0.330 local terms energy: -113.050577 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -33.329 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: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -347.988601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.988601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.065096 (E_RNA) where: Base-Base interactions energy: -233.549 where: short stacking energy: -103.523 Base-Backbone interact. energy: -0.190 local terms energy: -114.325566 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -30.406 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -335.410046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.410046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.707321 (E_RNA) where: Base-Base interactions energy: -224.077 where: short stacking energy: -94.870 Base-Backbone interact. energy: -0.104 local terms energy: -111.526409 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -29.963 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: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -325.310201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.310201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.338297 (E_RNA) where: Base-Base interactions energy: -225.865 where: short stacking energy: -94.246 Base-Backbone interact. energy: -0.220 local terms energy: -99.253311 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -27.437 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -314.875617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.875617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.380879 (E_RNA) where: Base-Base interactions energy: -219.723 where: short stacking energy: -90.360 Base-Backbone interact. energy: -0.027 local terms energy: -95.630761 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -25.311 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -384.349370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.349370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.446716 (E_RNA) where: Base-Base interactions energy: -261.555 where: short stacking energy: -117.760 Base-Backbone interact. energy: -0.625 local terms energy: -122.266742 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -379.940512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.940512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.988332 (E_RNA) where: Base-Base interactions energy: -256.324 where: short stacking energy: -121.411 Base-Backbone interact. energy: -0.075 local terms energy: -123.589562 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -38.034 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: 218 Temperature: 1.000000 Total energy: -383.008883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.008883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.056705 (E_RNA) where: Base-Base interactions energy: -266.712 where: short stacking energy: -125.798 Base-Backbone interact. energy: -0.795 local terms energy: -115.549778 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -364.863929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.863929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.043777 (E_RNA) where: Base-Base interactions energy: -249.057 where: short stacking energy: -109.479 Base-Backbone interact. energy: -0.390 local terms energy: -115.596075 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -344.650784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.650784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.970135 (E_RNA) where: Base-Base interactions energy: -235.870 where: short stacking energy: -105.665 Base-Backbone interact. energy: -0.114 local terms energy: -108.985790 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -26.273 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -351.337624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.337624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.392144 (E_RNA) where: Base-Base interactions energy: -241.087 where: short stacking energy: -113.793 Base-Backbone interact. energy: -0.018 local terms energy: -110.287274 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -30.273 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -342.301713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.301713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.645409 (E_RNA) where: Base-Base interactions energy: -240.957 where: short stacking energy: -107.182 Base-Backbone interact. energy: -0.457 local terms energy: -101.231271 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -31.469 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: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -335.986693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.986693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.368266 (E_RNA) where: Base-Base interactions energy: -238.574 where: short stacking energy: -103.781 Base-Backbone interact. energy: -0.219 local terms energy: -97.575592 where: bonds (distance) C4'-P energy: -13.355 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -29.746 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: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -330.529104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.529104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.838527 (E_RNA) where: Base-Base interactions energy: -228.971 where: short stacking energy: -101.216 Base-Backbone interact. energy: -0.139 local terms energy: -101.727889 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -26.041 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -304.327758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.327758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.122424 (E_RNA) where: Base-Base interactions energy: -206.335 where: short stacking energy: -89.215 Base-Backbone interact. energy: -0.401 local terms energy: -98.386603 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -28.874 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: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -394.646361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.646361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.851632 (E_RNA) where: Base-Base interactions energy: -275.625 where: short stacking energy: -116.419 Base-Backbone interact. energy: -0.356 local terms energy: -118.870207 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -36.582 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: 219 Temperature: 0.950000 Total energy: -393.017495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.017495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.181167 (E_RNA) where: Base-Base interactions energy: -264.829 where: short stacking energy: -124.556 Base-Backbone interact. energy: -0.075 local terms energy: -128.276540 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -38.342 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: 219 Temperature: 1.000000 Total energy: -382.619826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.619826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.737461 (E_RNA) where: Base-Base interactions energy: -257.274 where: short stacking energy: -117.955 Base-Backbone interact. energy: -0.394 local terms energy: -125.069713 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -35.601 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: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -381.121653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.121653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.524124 (E_RNA) where: Base-Base interactions energy: -258.195 where: short stacking energy: -119.906 Base-Backbone interact. energy: -0.575 local terms energy: -122.754767 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -353.897477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.897477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.041916 (E_RNA) where: Base-Base interactions energy: -243.690 where: short stacking energy: -103.052 Base-Backbone interact. energy: -0.015 local terms energy: -110.336510 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -30.856 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: 219 Temperature: 1.150000 Total energy: -350.619417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.619417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.883458 (E_RNA) where: Base-Base interactions energy: -239.940 where: short stacking energy: -91.295 Base-Backbone interact. energy: 1.794 local terms energy: -112.737198 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -32.440 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: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -350.666849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.666849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.995167 (E_RNA) where: Base-Base interactions energy: -233.916 where: short stacking energy: -103.427 Base-Backbone interact. energy: -0.000 local terms energy: -117.078361 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -31.616 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -343.087710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.087710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.335355 (E_RNA) where: Base-Base interactions energy: -240.656 where: short stacking energy: -110.449 Base-Backbone interact. energy: -0.004 local terms energy: -102.676057 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -34.998 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: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -340.208305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.208305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.674745 (E_RNA) where: Base-Base interactions energy: -229.390 where: short stacking energy: -96.728 Base-Backbone interact. energy: -0.225 local terms energy: -111.060540 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -27.364 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: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -321.647875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.647875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.013911 (E_RNA) where: Base-Base interactions energy: -219.873 where: short stacking energy: -87.420 Base-Backbone interact. energy: -0.236 local terms energy: -101.905381 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -23.653 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -390.796383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.796383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.011686 (E_RNA) where: Base-Base interactions energy: -266.094 where: short stacking energy: -117.339 Base-Backbone interact. energy: -0.285 local terms energy: -124.632440 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -35.275 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: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -391.008579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.008579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.170822 (E_RNA) where: Base-Base interactions energy: -268.099 where: short stacking energy: -119.404 Base-Backbone interact. energy: -0.174 local terms energy: -122.897942 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -385.681526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.681526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.731904 (E_RNA) where: Base-Base interactions energy: -266.145 where: short stacking energy: -114.908 Base-Backbone interact. energy: -0.032 local terms energy: -119.555470 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -31.536 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: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -370.479185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.479185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.542323 (E_RNA) where: Base-Base interactions energy: -249.341 where: short stacking energy: -109.390 Base-Backbone interact. energy: -0.093 local terms energy: -121.108104 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -359.510478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.510478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.188747 (E_RNA) where: Base-Base interactions energy: -250.844 where: short stacking energy: -107.020 Base-Backbone interact. energy: -0.380 local terms energy: -108.964538 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -31.762 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: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -355.354635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.354635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.631356 (E_RNA) where: Base-Base interactions energy: -245.543 where: short stacking energy: -108.896 Base-Backbone interact. energy: -0.698 local terms energy: -109.390528 where: bonds (distance) C4'-P energy: -12.681 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -36.532 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: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -349.441160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.441160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.545795 (E_RNA) where: Base-Base interactions energy: -240.450 where: short stacking energy: -107.992 Base-Backbone interact. energy: -0.591 local terms energy: -108.504706 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -30.507 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -334.226146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.226146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.390204 (E_RNA) where: Base-Base interactions energy: -221.810 where: short stacking energy: -98.843 Base-Backbone interact. energy: -0.046 local terms energy: -112.534529 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -26.950 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: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -328.137725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.137725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.483974 (E_RNA) where: Base-Base interactions energy: -235.838 where: short stacking energy: -102.774 Base-Backbone interact. energy: -0.187 local terms energy: -92.458314 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -8.489 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -29.134 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -315.766319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.766319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.704128 (E_RNA) where: Base-Base interactions energy: -215.504 where: short stacking energy: -85.672 Base-Backbone interact. energy: -0.319 local terms energy: -100.881152 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -31.548 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -388.605722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.605722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.686868 (E_RNA) where: Base-Base interactions energy: -263.897 where: short stacking energy: -118.630 Base-Backbone interact. energy: -2.255 local terms energy: -122.535370 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -37.942 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: 221 Temperature: 0.950000 Total energy: -387.818318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.818318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.916173 (E_RNA) where: Base-Base interactions energy: -263.359 where: short stacking energy: -119.945 Base-Backbone interact. energy: -0.084 local terms energy: -124.472827 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -35.051 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: 221 Temperature: 1.000000 Total energy: -367.535983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.535983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.542670 (E_RNA) where: Base-Base interactions energy: -239.296 where: short stacking energy: -104.138 Base-Backbone interact. energy: -0.823 local terms energy: -127.423536 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -32.896 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -379.304021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.304021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.441333 (E_RNA) where: Base-Base interactions energy: -255.927 where: short stacking energy: -119.600 Base-Backbone interact. energy: -1.314 local terms energy: -122.200486 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -370.420112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.420112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.781825 (E_RNA) where: Base-Base interactions energy: -254.161 where: short stacking energy: -111.707 Base-Backbone interact. energy: -0.003 local terms energy: -116.617502 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -33.099 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: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -360.543099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.543099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.789260 (E_RNA) where: Base-Base interactions energy: -246.459 where: short stacking energy: -108.781 Base-Backbone interact. energy: -0.483 local terms energy: -113.846854 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -30.193 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: 221 Temperature: 1.200000 Total energy: -350.503403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.503403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.281221 (E_RNA) where: Base-Base interactions energy: -236.932 where: short stacking energy: -111.256 Base-Backbone interact. energy: -0.514 local terms energy: -113.835249 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -31.216 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -332.631404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.631404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.844909 (E_RNA) where: Base-Base interactions energy: -235.666 where: short stacking energy: -101.044 Base-Backbone interact. energy: -0.106 local terms energy: -97.072703 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -27.378 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -330.603523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.603523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.208857 (E_RNA) where: Base-Base interactions energy: -220.848 where: short stacking energy: -100.486 Base-Backbone interact. energy: -0.414 local terms energy: -109.946986 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -30.368 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: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -317.454596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.454596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.724062 (E_RNA) where: Base-Base interactions energy: -219.674 where: short stacking energy: -93.905 Base-Backbone interact. energy: -0.286 local terms energy: -97.763914 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -29.027 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -390.252993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.252993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.261586 (E_RNA) where: Base-Base interactions energy: -269.838 where: short stacking energy: -124.093 Base-Backbone interact. energy: -0.111 local terms energy: -120.312788 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -380.701411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.701411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.305389 (E_RNA) where: Base-Base interactions energy: -260.408 where: short stacking energy: -112.748 Base-Backbone interact. energy: -0.791 local terms energy: -120.106680 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -33.723 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: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -368.653591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.653591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.933419 (E_RNA) where: Base-Base interactions energy: -252.780 where: short stacking energy: -112.549 Base-Backbone interact. energy: -0.454 local terms energy: -115.699181 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -34.260 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: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -368.725820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.725820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.747673 (E_RNA) where: Base-Base interactions energy: -252.259 where: short stacking energy: -112.938 Base-Backbone interact. energy: -0.402 local terms energy: -116.086675 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -33.614 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -374.569915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.569915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.611506 (E_RNA) where: Base-Base interactions energy: -261.060 where: short stacking energy: -116.817 Base-Backbone interact. energy: -0.694 local terms energy: -112.857945 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -353.420207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.420207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.498622 (E_RNA) where: Base-Base interactions energy: -251.416 where: short stacking energy: -114.093 Base-Backbone interact. energy: -0.783 local terms energy: -101.299801 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -29.594 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -341.798185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.798185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.240546 (E_RNA) where: Base-Base interactions energy: -235.802 where: short stacking energy: -95.565 Base-Backbone interact. energy: -0.576 local terms energy: -105.863405 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -31.978 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -347.098829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.098829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.190295 (E_RNA) where: Base-Base interactions energy: -233.546 where: short stacking energy: -100.475 Base-Backbone interact. energy: -0.002 local terms energy: -113.642611 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -28.838 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -336.311444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.311444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.414608 (E_RNA) where: Base-Base interactions energy: -230.895 where: short stacking energy: -98.696 Base-Backbone interact. energy: 0.050 local terms energy: -105.570503 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -326.649951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.649951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.970921 (E_RNA) where: Base-Base interactions energy: -223.799 where: short stacking energy: -93.888 Base-Backbone interact. energy: 1.064 local terms energy: -104.235828 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -30.444 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -392.024431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.024431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.291973 (E_RNA) where: Base-Base interactions energy: -264.791 where: short stacking energy: -129.812 Base-Backbone interact. energy: -0.603 local terms energy: -126.897577 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -383.197149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.197149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.388232 (E_RNA) where: Base-Base interactions energy: -268.447 where: short stacking energy: -115.856 Base-Backbone interact. energy: 0.287 local terms energy: -115.228304 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -35.532 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: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -371.856241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.856241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.143206 (E_RNA) where: Base-Base interactions energy: -252.966 where: short stacking energy: -112.599 Base-Backbone interact. energy: -0.047 local terms energy: -119.129882 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -37.307 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: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -372.389762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.389762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.475075 (E_RNA) where: Base-Base interactions energy: -256.071 where: short stacking energy: -116.425 Base-Backbone interact. energy: -0.009 local terms energy: -116.395352 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -355.164450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.164450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.351937 (E_RNA) where: Base-Base interactions energy: -244.537 where: short stacking energy: -115.616 Base-Backbone interact. energy: -0.029 local terms energy: -110.785855 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -35.828 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: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -359.510012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.510012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.776188 (E_RNA) where: Base-Base interactions energy: -240.340 where: short stacking energy: -106.991 Base-Backbone interact. energy: 0.419 local terms energy: -119.854870 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -355.364301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.364301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.638989 (E_RNA) where: Base-Base interactions energy: -250.056 where: short stacking energy: -110.782 Base-Backbone interact. energy: -0.788 local terms energy: -104.794279 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -354.604768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.604768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.734690 (E_RNA) where: Base-Base interactions energy: -241.903 where: short stacking energy: -110.715 Base-Backbone interact. energy: -0.447 local terms energy: -112.384607 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -31.572 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: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -338.619756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.619756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.795015 (E_RNA) where: Base-Base interactions energy: -237.631 where: short stacking energy: -103.699 Base-Backbone interact. energy: -0.205 local terms energy: -100.959000 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -30.882 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: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -337.257182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.257182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.718220 (E_RNA) where: Base-Base interactions energy: -225.684 where: short stacking energy: -105.514 Base-Backbone interact. energy: -0.638 local terms energy: -111.396065 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -33.541 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: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -389.457715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.457715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.543817 (E_RNA) where: Base-Base interactions energy: -260.395 where: short stacking energy: -113.275 Base-Backbone interact. energy: -0.027 local terms energy: -129.121487 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -36.774 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: 224 Temperature: 0.950000 Total energy: -388.957665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.957665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.982741 (E_RNA) where: Base-Base interactions energy: -272.799 where: short stacking energy: -117.479 Base-Backbone interact. energy: 0.113 local terms energy: -116.296731 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -32.235 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: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -374.475718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.475718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.866968 (E_RNA) where: Base-Base interactions energy: -251.969 where: short stacking energy: -118.940 Base-Backbone interact. energy: -0.037 local terms energy: -122.860580 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -364.394146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.394146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.661377 (E_RNA) where: Base-Base interactions energy: -251.487 where: short stacking energy: -111.128 Base-Backbone interact. energy: -0.250 local terms energy: -112.924245 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -34.503 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -363.598394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.598394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.063168 (E_RNA) where: Base-Base interactions energy: -251.997 where: short stacking energy: -106.369 Base-Backbone interact. energy: -0.120 local terms energy: -111.945649 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -363.553959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.553959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.677711 (E_RNA) where: Base-Base interactions energy: -242.439 where: short stacking energy: -100.071 Base-Backbone interact. energy: -0.151 local terms energy: -121.087835 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -31.779 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: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -347.722063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.722063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.843105 (E_RNA) where: Base-Base interactions energy: -239.501 where: short stacking energy: -97.162 Base-Backbone interact. energy: -0.123 local terms energy: -108.218994 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -32.735 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: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -332.275139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.275139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.939255 (E_RNA) where: Base-Base interactions energy: -233.504 where: short stacking energy: -95.410 Base-Backbone interact. energy: -0.072 local terms energy: -99.363355 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -26.424 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -336.278685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.278685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.517748 (E_RNA) where: Base-Base interactions energy: -231.623 where: short stacking energy: -103.379 Base-Backbone interact. energy: -0.019 local terms energy: -104.875722 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -29.858 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: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -327.883706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.883706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.074151 (E_RNA) where: Base-Base interactions energy: -227.218 where: short stacking energy: -92.032 Base-Backbone interact. energy: 0.713 local terms energy: -101.569434 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -26.214 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: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -389.175509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.175509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.431180 (E_RNA) where: Base-Base interactions energy: -268.740 where: short stacking energy: -124.306 Base-Backbone interact. energy: -0.871 local terms energy: -119.820839 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -39.473 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: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -372.793396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.793396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.858666 (E_RNA) where: Base-Base interactions energy: -261.445 where: short stacking energy: -107.650 Base-Backbone interact. energy: -0.267 local terms energy: -111.146669 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -32.044 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: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -372.047813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.047813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.141378 (E_RNA) where: Base-Base interactions energy: -259.748 where: short stacking energy: -118.841 Base-Backbone interact. energy: -0.022 local terms energy: -112.371927 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -33.574 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -375.282382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.282382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.528196 (E_RNA) where: Base-Base interactions energy: -253.476 where: short stacking energy: -115.970 Base-Backbone interact. energy: -0.083 local terms energy: -121.969495 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -357.974173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.974173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.180840 (E_RNA) where: Base-Base interactions energy: -244.718 where: short stacking energy: -111.248 Base-Backbone interact. energy: -0.000 local terms energy: -113.462338 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -357.156987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.156987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.538766 (E_RNA) where: Base-Base interactions energy: -242.836 where: short stacking energy: -115.043 Base-Backbone interact. energy: -0.352 local terms energy: -114.350933 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -350.111476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.111476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.330660 (E_RNA) where: Base-Base interactions energy: -243.303 where: short stacking energy: -107.899 Base-Backbone interact. energy: -1.145 local terms energy: -105.882680 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -34.893 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: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -337.305702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.305702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.459731 (E_RNA) where: Base-Base interactions energy: -229.757 where: short stacking energy: -101.923 Base-Backbone interact. energy: -0.280 local terms energy: -107.423441 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -340.633921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.633921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.199955 (E_RNA) where: Base-Base interactions energy: -239.813 where: short stacking energy: -103.815 Base-Backbone interact. energy: -0.174 local terms energy: -101.212404 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -31.406 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: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -321.536993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.536993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.747742 (E_RNA) where: Base-Base interactions energy: -224.347 where: short stacking energy: -93.140 Base-Backbone interact. energy: -0.151 local terms energy: -97.249813 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -26.593 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -394.298118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.298118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.326663 (E_RNA) where: Base-Base interactions energy: -270.467 where: short stacking energy: -115.846 Base-Backbone interact. energy: -0.001 local terms energy: -123.858656 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -382.832730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.832730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.039773 (E_RNA) where: Base-Base interactions energy: -265.059 where: short stacking energy: -114.964 Base-Backbone interact. energy: -0.173 local terms energy: -117.808068 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -36.413 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: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -370.832446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.832446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.117419 (E_RNA) where: Base-Base interactions energy: -241.494 where: short stacking energy: -112.352 Base-Backbone interact. energy: -0.059 local terms energy: -129.564731 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -369.831307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.831307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.109333 (E_RNA) where: Base-Base interactions energy: -253.779 where: short stacking energy: -114.608 Base-Backbone interact. energy: -0.626 local terms energy: -115.704161 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -35.846 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: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -359.807949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.807949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.957222 (E_RNA) where: Base-Base interactions energy: -243.041 where: short stacking energy: -111.551 Base-Backbone interact. energy: -0.560 local terms energy: -116.356200 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -33.139 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -349.853365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.853365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.020586 (E_RNA) where: Base-Base interactions energy: -238.341 where: short stacking energy: -109.324 Base-Backbone interact. energy: -0.213 local terms energy: -111.466634 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -33.823 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -369.575771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.575771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.682453 (E_RNA) where: Base-Base interactions energy: -256.037 where: short stacking energy: -111.728 Base-Backbone interact. energy: -0.097 local terms energy: -113.549057 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -34.209 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: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -329.942107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.942107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.466080 (E_RNA) where: Base-Base interactions energy: -224.119 where: short stacking energy: -92.449 Base-Backbone interact. energy: -0.185 local terms energy: -106.162322 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -28.113 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: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -326.337922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.337922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.530107 (E_RNA) where: Base-Base interactions energy: -220.513 where: short stacking energy: -95.433 Base-Backbone interact. energy: -0.042 local terms energy: -105.974877 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -327.770732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.770732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.976410 (E_RNA) where: Base-Base interactions energy: -226.520 where: short stacking energy: -101.582 Base-Backbone interact. energy: -0.017 local terms energy: -101.439823 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -30.968 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: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -396.554103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.554103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.801384 (E_RNA) where: Base-Base interactions energy: -263.602 where: short stacking energy: -122.596 Base-Backbone interact. energy: -0.937 local terms energy: -132.262495 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -378.919853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.919853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.252552 (E_RNA) where: Base-Base interactions energy: -260.694 where: short stacking energy: -113.736 Base-Backbone interact. energy: -0.796 local terms energy: -117.762129 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -375.853543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.853543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.176779 (E_RNA) where: Base-Base interactions energy: -260.648 where: short stacking energy: -116.827 Base-Backbone interact. energy: -0.013 local terms energy: -115.516362 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -371.901538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.901538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.944831 (E_RNA) where: Base-Base interactions energy: -257.791 where: short stacking energy: -116.300 Base-Backbone interact. energy: -0.306 local terms energy: -113.847568 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -35.363 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: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -368.267598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.267598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.531891 (E_RNA) where: Base-Base interactions energy: -250.012 where: short stacking energy: -110.443 Base-Backbone interact. energy: -0.366 local terms energy: -118.154072 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -32.388 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: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -350.089613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.089613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.209131 (E_RNA) where: Base-Base interactions energy: -245.635 where: short stacking energy: -106.438 Base-Backbone interact. energy: -0.118 local terms energy: -104.456614 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -34.603 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -356.321806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.321806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.368393 (E_RNA) where: Base-Base interactions energy: -247.088 where: short stacking energy: -101.707 Base-Backbone interact. energy: -0.556 local terms energy: -108.724656 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -335.175072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.175072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.229467 (E_RNA) where: Base-Base interactions energy: -241.332 where: short stacking energy: -91.714 Base-Backbone interact. energy: 1.024 local terms energy: -94.922047 where: bonds (distance) C4'-P energy: -8.818 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -31.003 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -316.584436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.584436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.710891 (E_RNA) where: Base-Base interactions energy: -218.891 where: short stacking energy: -95.135 Base-Backbone interact. energy: -0.009 local terms energy: -97.810467 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -25.871 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: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -318.871531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.871531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.299545 (E_RNA) where: Base-Base interactions energy: -212.660 where: short stacking energy: -94.568 Base-Backbone interact. energy: -0.053 local terms energy: -106.586083 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -31.623 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -389.726779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.726779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.878107 (E_RNA) where: Base-Base interactions energy: -262.863 where: short stacking energy: -115.940 Base-Backbone interact. energy: -0.000 local terms energy: -127.014205 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -388.942100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.942100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.074570 (E_RNA) where: Base-Base interactions energy: -268.344 where: short stacking energy: -123.555 Base-Backbone interact. energy: -0.151 local terms energy: -120.579907 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -371.076709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.076709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.416621 (E_RNA) where: Base-Base interactions energy: -256.823 where: short stacking energy: -119.832 Base-Backbone interact. energy: -0.002 local terms energy: -114.591518 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -384.143369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.143369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.422793 (E_RNA) where: Base-Base interactions energy: -261.549 where: short stacking energy: -127.857 Base-Backbone interact. energy: -0.290 local terms energy: -122.583318 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -35.496 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -360.899903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.899903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.383268 (E_RNA) where: Base-Base interactions energy: -241.047 where: short stacking energy: -104.993 Base-Backbone interact. energy: -0.211 local terms energy: -120.125057 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -33.780 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: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -354.511891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.511891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.833085 (E_RNA) where: Base-Base interactions energy: -232.710 where: short stacking energy: -106.404 Base-Backbone interact. energy: -0.602 local terms energy: -121.521215 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -31.174 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -357.693754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.693754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.344275 (E_RNA) where: Base-Base interactions energy: -249.651 where: short stacking energy: -110.607 Base-Backbone interact. energy: -0.152 local terms energy: -108.540782 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -346.010894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.010894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.176968 (E_RNA) where: Base-Base interactions energy: -234.185 where: short stacking energy: -100.145 Base-Backbone interact. energy: -0.012 local terms energy: -111.979990 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -29.188 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: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -321.737802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.737802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.985494 (E_RNA) where: Base-Base interactions energy: -219.194 where: short stacking energy: -93.603 Base-Backbone interact. energy: -0.035 local terms energy: -102.756745 where: bonds (distance) C4'-P energy: -8.691 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -30.868 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: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -331.252424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.252424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.341362 (E_RNA) where: Base-Base interactions energy: -233.559 where: short stacking energy: -102.179 Base-Backbone interact. energy: 5.004 local terms energy: -102.786731 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -29.633 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: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -392.915119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.915119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.005648 (E_RNA) where: Base-Base interactions energy: -267.113 where: short stacking energy: -120.857 Base-Backbone interact. energy: -0.825 local terms energy: -125.067820 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -35.857 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -391.569707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.569707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.722350 (E_RNA) where: Base-Base interactions energy: -267.051 where: short stacking energy: -115.554 Base-Backbone interact. energy: -0.083 local terms energy: -124.588415 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -38.428 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: 229 Temperature: 1.000000 Total energy: -377.135785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.135785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.620493 (E_RNA) where: Base-Base interactions energy: -256.148 where: short stacking energy: -117.989 Base-Backbone interact. energy: -0.138 local terms energy: -121.334486 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -375.626587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.626587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.759694 (E_RNA) where: Base-Base interactions energy: -249.561 where: short stacking energy: -118.697 Base-Backbone interact. energy: -0.002 local terms energy: -126.196519 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -39.549 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: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -358.486565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.486565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.788139 (E_RNA) where: Base-Base interactions energy: -238.709 where: short stacking energy: -105.644 Base-Backbone interact. energy: -0.102 local terms energy: -119.977405 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -31.877 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: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -358.491828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.491828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.537227 (E_RNA) where: Base-Base interactions energy: -251.699 where: short stacking energy: -114.593 Base-Backbone interact. energy: -0.193 local terms energy: -106.645883 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -32.968 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: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -342.390473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.390473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.509890 (E_RNA) where: Base-Base interactions energy: -230.013 where: short stacking energy: -104.287 Base-Backbone interact. energy: -0.009 local terms energy: -112.488456 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -29.796 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: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -336.308151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.308151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.620538 (E_RNA) where: Base-Base interactions energy: -227.833 where: short stacking energy: -98.796 Base-Backbone interact. energy: -0.090 local terms energy: -108.697873 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -29.814 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -324.367639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.367639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.636212 (E_RNA) where: Base-Base interactions energy: -225.709 where: short stacking energy: -97.389 Base-Backbone interact. energy: -0.253 local terms energy: -98.674270 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -27.626 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -327.496163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.496163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.898905 (E_RNA) where: Base-Base interactions energy: -238.318 where: short stacking energy: -106.744 Base-Backbone interact. energy: 0.471 local terms energy: -90.052022 where: bonds (distance) C4'-P energy: -10.538 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -27.976 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: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -389.630920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.630920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.725704 (E_RNA) where: Base-Base interactions energy: -267.557 where: short stacking energy: -120.059 Base-Backbone interact. energy: -0.633 local terms energy: -121.536145 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -37.956 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: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -388.171950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.171950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.296066 (E_RNA) where: Base-Base interactions energy: -262.686 where: short stacking energy: -116.212 Base-Backbone interact. energy: -0.352 local terms energy: -125.258099 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -33.880 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: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -364.611824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.611824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.817473 (E_RNA) where: Base-Base interactions energy: -256.214 where: short stacking energy: -106.830 Base-Backbone interact. energy: -0.457 local terms energy: -108.145987 where: bonds (distance) C4'-P energy: -11.203 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -33.182 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -382.933858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.933858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.941941 (E_RNA) where: Base-Base interactions energy: -258.983 where: short stacking energy: -110.021 Base-Backbone interact. energy: -0.598 local terms energy: -123.361440 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -32.816 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -359.055927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.055927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.297183 (E_RNA) where: Base-Base interactions energy: -245.270 where: short stacking energy: -111.104 Base-Backbone interact. energy: -0.124 local terms energy: -113.903929 where: bonds (distance) C4'-P energy: -12.920 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -34.647 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: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -360.762346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.762346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.631651 (E_RNA) where: Base-Base interactions energy: -241.527 where: short stacking energy: -107.001 Base-Backbone interact. energy: -0.127 local terms energy: -119.977571 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -33.992 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -343.067663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.067663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.140698 (E_RNA) where: Base-Base interactions energy: -234.318 where: short stacking energy: -100.611 Base-Backbone interact. energy: 0.506 local terms energy: -109.329071 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -29.991 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: 230 Temperature: 1.250000 Total energy: -345.305963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.305963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.615542 (E_RNA) where: Base-Base interactions energy: -240.382 where: short stacking energy: -109.861 Base-Backbone interact. energy: -0.188 local terms energy: -105.045909 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -29.137 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: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -327.075194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.075194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.462489 (E_RNA) where: Base-Base interactions energy: -216.429 where: short stacking energy: -93.409 Base-Backbone interact. energy: -0.054 local terms energy: -110.980231 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -32.114 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -327.078003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.078003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.326272 (E_RNA) where: Base-Base interactions energy: -223.494 where: short stacking energy: -92.701 Base-Backbone interact. energy: 2.897 local terms energy: -106.728589 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -28.497 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -396.507085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.507085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.507085 (E_RNA) where: Base-Base interactions energy: -273.864 where: short stacking energy: -122.754 Base-Backbone interact. energy: -0.001 local terms energy: -122.641805 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -35.958 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: 231 Temperature: 0.950000 Total energy: -390.088697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.088697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.188375 (E_RNA) where: Base-Base interactions energy: -258.186 where: short stacking energy: -120.167 Base-Backbone interact. energy: -1.624 local terms energy: -130.377531 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -36.801 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: 231 Temperature: 1.000000 Total energy: -373.818021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.818021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.020238 (E_RNA) where: Base-Base interactions energy: -253.905 where: short stacking energy: -117.288 Base-Backbone interact. energy: -0.098 local terms energy: -120.017904 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -35.156 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: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -368.957255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.957255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.097101 (E_RNA) where: Base-Base interactions energy: -251.418 where: short stacking energy: -109.225 Base-Backbone interact. energy: -0.257 local terms energy: -117.422582 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -30.920 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: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -362.831809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.831809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.986264 (E_RNA) where: Base-Base interactions energy: -249.793 where: short stacking energy: -113.882 Base-Backbone interact. energy: -0.035 local terms energy: -113.158507 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -31.761 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -349.903049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.903049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.278558 (E_RNA) where: Base-Base interactions energy: -236.213 where: short stacking energy: -101.854 Base-Backbone interact. energy: -0.461 local terms energy: -113.604578 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -33.976 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: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -358.425767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.425767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.781305 (E_RNA) where: Base-Base interactions energy: -249.691 where: short stacking energy: -118.883 Base-Backbone interact. energy: -1.252 local terms energy: -107.838371 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -35.649 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: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -346.027467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.027467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.226031 (E_RNA) where: Base-Base interactions energy: -231.438 where: short stacking energy: -103.449 Base-Backbone interact. energy: -0.148 local terms energy: -114.640385 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -29.980 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: 231 Temperature: 1.300000 Total energy: -327.217165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.217165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.552762 (E_RNA) where: Base-Base interactions energy: -229.156 where: short stacking energy: -102.143 Base-Backbone interact. energy: -0.595 local terms energy: -97.801806 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -31.183 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -329.163166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.163166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.269765 (E_RNA) where: Base-Base interactions energy: -232.372 where: short stacking energy: -99.826 Base-Backbone interact. energy: -0.187 local terms energy: -96.711040 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -27.621 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -383.167536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.167536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.712347 (E_RNA) where: Base-Base interactions energy: -252.300 where: short stacking energy: -111.707 Base-Backbone interact. energy: -0.341 local terms energy: -131.071697 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -35.047 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -399.278563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.278563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.423687 (E_RNA) where: Base-Base interactions energy: -268.629 where: short stacking energy: -127.657 Base-Backbone interact. energy: -0.049 local terms energy: -130.745700 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -377.430916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.430916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.622848 (E_RNA) where: Base-Base interactions energy: -257.164 where: short stacking energy: -114.245 Base-Backbone interact. energy: -0.002 local terms energy: -120.456383 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -366.693860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.693860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.991177 (E_RNA) where: Base-Base interactions energy: -254.695 where: short stacking energy: -115.155 Base-Backbone interact. energy: -0.002 local terms energy: -112.294197 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -357.382954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.382954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.483152 (E_RNA) where: Base-Base interactions energy: -245.816 where: short stacking energy: -108.899 Base-Backbone interact. energy: -0.847 local terms energy: -110.819692 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -33.536 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: 232 Temperature: 1.150000 Total energy: -356.466460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.466460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.488596 (E_RNA) where: Base-Base interactions energy: -237.247 where: short stacking energy: -107.656 Base-Backbone interact. energy: -0.640 local terms energy: -118.601522 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -331.864831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.864831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.037070 (E_RNA) where: Base-Base interactions energy: -230.723 where: short stacking energy: -98.013 Base-Backbone interact. energy: -0.121 local terms energy: -101.192832 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -14.369 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -26.720 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -351.111157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.111157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.195078 (E_RNA) where: Base-Base interactions energy: -249.263 where: short stacking energy: -108.073 Base-Backbone interact. energy: -0.056 local terms energy: -101.876726 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -31.001 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -337.746046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.746046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.813724 (E_RNA) where: Base-Base interactions energy: -225.360 where: short stacking energy: -97.182 Base-Backbone interact. energy: 1.261 local terms energy: -113.714730 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -31.068 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -325.914004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.914004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.311570 (E_RNA) where: Base-Base interactions energy: -223.903 where: short stacking energy: -87.442 Base-Backbone interact. energy: 1.166 local terms energy: -103.574923 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -31.248 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -396.631382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.631382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.679655 (E_RNA) where: Base-Base interactions energy: -271.690 where: short stacking energy: -129.118 Base-Backbone interact. energy: -0.044 local terms energy: -124.946024 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -386.360835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.360835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.458540 (E_RNA) where: Base-Base interactions energy: -269.538 where: short stacking energy: -130.121 Base-Backbone interact. energy: -0.239 local terms energy: -116.681346 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -373.440158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.440158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.516834 (E_RNA) where: Base-Base interactions energy: -251.654 where: short stacking energy: -114.221 Base-Backbone interact. energy: -0.019 local terms energy: -121.843894 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -34.438 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: 233 Temperature: 1.050000 Total energy: -365.069660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.069660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.255187 (E_RNA) where: Base-Base interactions energy: -244.513 where: short stacking energy: -116.872 Base-Backbone interact. energy: -0.030 local terms energy: -120.712248 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -367.406404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.406404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.619499 (E_RNA) where: Base-Base interactions energy: -248.336 where: short stacking energy: -113.413 Base-Backbone interact. energy: -0.280 local terms energy: -119.003423 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -35.341 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: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -354.350612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.350612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.535186 (E_RNA) where: Base-Base interactions energy: -240.991 where: short stacking energy: -102.702 Base-Backbone interact. energy: -0.004 local terms energy: -113.540034 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -31.808 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: 233 Temperature: 1.200000 Total energy: -344.553112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.553112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.411441 (E_RNA) where: Base-Base interactions energy: -235.207 where: short stacking energy: -114.627 Base-Backbone interact. energy: -0.011 local terms energy: -110.193416 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -33.632 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -340.905087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.905087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.339949 (E_RNA) where: Base-Base interactions energy: -231.171 where: short stacking energy: -101.270 Base-Backbone interact. energy: -0.009 local terms energy: -110.159879 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -27.778 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: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -320.022579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.022579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.265488 (E_RNA) where: Base-Base interactions energy: -215.002 where: short stacking energy: -92.398 Base-Backbone interact. energy: -0.082 local terms energy: -105.181607 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -28.142 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: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -335.540566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.540566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.714511 (E_RNA) where: Base-Base interactions energy: -242.032 where: short stacking energy: -100.512 Base-Backbone interact. energy: -0.728 local terms energy: -92.953912 where: bonds (distance) C4'-P energy: -11.311 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -30.133 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -399.078230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.078230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.207840 (E_RNA) where: Base-Base interactions energy: -273.328 where: short stacking energy: -122.845 Base-Backbone interact. energy: -0.149 local terms energy: -125.731639 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -394.518475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.518475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.748210 (E_RNA) where: Base-Base interactions energy: -271.151 where: short stacking energy: -124.586 Base-Backbone interact. energy: -0.002 local terms energy: -123.595408 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -36.777 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: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -381.538575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.538575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.291364 (E_RNA) where: Base-Base interactions energy: -256.642 where: short stacking energy: -111.770 Base-Backbone interact. energy: -0.044 local terms energy: -125.605685 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -34.232 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -371.226186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.226186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.331313 (E_RNA) where: Base-Base interactions energy: -244.729 where: short stacking energy: -106.574 Base-Backbone interact. energy: -0.011 local terms energy: -126.591634 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -35.371 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -362.443446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.443446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.452393 (E_RNA) where: Base-Base interactions energy: -246.563 where: short stacking energy: -121.159 Base-Backbone interact. energy: 0.071 local terms energy: -115.960708 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -35.111 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -360.883325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.883325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.082672 (E_RNA) where: Base-Base interactions energy: -246.705 where: short stacking energy: -109.501 Base-Backbone interact. energy: -0.608 local terms energy: -113.770229 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -35.699 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -349.540477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.540477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.968090 (E_RNA) where: Base-Base interactions energy: -239.558 where: short stacking energy: -103.868 Base-Backbone interact. energy: -0.376 local terms energy: -110.034581 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -29.984 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: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -343.762195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.762195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.014273 (E_RNA) where: Base-Base interactions energy: -226.389 where: short stacking energy: -103.215 Base-Backbone interact. energy: -0.141 local terms energy: -117.484211 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -33.953 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: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -316.967634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.967634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.370168 (E_RNA) where: Base-Base interactions energy: -223.706 where: short stacking energy: -98.380 Base-Backbone interact. energy: -0.631 local terms energy: -93.032843 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -27.434 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: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -328.541021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.541021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.696547 (E_RNA) where: Base-Base interactions energy: -227.145 where: short stacking energy: -92.267 Base-Backbone interact. energy: -0.614 local terms energy: -100.936985 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -29.142 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: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -393.419206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.419206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.553873 (E_RNA) where: Base-Base interactions energy: -259.146 where: short stacking energy: -119.134 Base-Backbone interact. energy: -0.033 local terms energy: -134.374616 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -36.426 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: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -396.122415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.122415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.179141 (E_RNA) where: Base-Base interactions energy: -261.313 where: short stacking energy: -124.110 Base-Backbone interact. energy: -0.086 local terms energy: -134.779980 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -38.198 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: 235 Temperature: 1.000000 Total energy: -382.045765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.045765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.283927 (E_RNA) where: Base-Base interactions energy: -253.062 where: short stacking energy: -113.786 Base-Backbone interact. energy: -0.322 local terms energy: -128.900269 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -35.093 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: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -368.851539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.851539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.089796 (E_RNA) where: Base-Base interactions energy: -255.387 where: short stacking energy: -112.297 Base-Backbone interact. energy: 2.855 local terms energy: -116.558267 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -31.940 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -373.838448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.838448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.964314 (E_RNA) where: Base-Base interactions energy: -263.073 where: short stacking energy: -122.872 Base-Backbone interact. energy: 0.899 local terms energy: -111.790364 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -36.461 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: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -364.682230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.682230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.710948 (E_RNA) where: Base-Base interactions energy: -247.418 where: short stacking energy: -106.029 Base-Backbone interact. energy: 0.235 local terms energy: -117.528122 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -34.187 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -359.533166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.533166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.651240 (E_RNA) where: Base-Base interactions energy: -241.712 where: short stacking energy: -106.349 Base-Backbone interact. energy: -0.003 local terms energy: -117.936235 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -34.204 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: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -327.793622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.793622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.063211 (E_RNA) where: Base-Base interactions energy: -221.221 where: short stacking energy: -88.763 Base-Backbone interact. energy: -0.122 local terms energy: -106.720444 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -29.696 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -329.511225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.511225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.583640 (E_RNA) where: Base-Base interactions energy: -224.206 where: short stacking energy: -94.248 Base-Backbone interact. energy: -0.022 local terms energy: -105.355452 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -31.525 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -336.003469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.003469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.094820 (E_RNA) where: Base-Base interactions energy: -227.829 where: short stacking energy: -93.284 Base-Backbone interact. energy: -0.377 local terms energy: -107.888078 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -31.416 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -387.365401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.365401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.546683 (E_RNA) where: Base-Base interactions energy: -263.669 where: short stacking energy: -115.686 Base-Backbone interact. energy: -0.633 local terms energy: -123.244739 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -389.238091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.238091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.551062 (E_RNA) where: Base-Base interactions energy: -273.674 where: short stacking energy: -116.441 Base-Backbone interact. energy: -0.003 local terms energy: -115.874127 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -374.270291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.270291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.330998 (E_RNA) where: Base-Base interactions energy: -255.427 where: short stacking energy: -115.995 Base-Backbone interact. energy: -0.021 local terms energy: -118.882759 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -36.297 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: 236 Temperature: 1.050000 Total energy: -371.376883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.376883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.383926 (E_RNA) where: Base-Base interactions energy: -256.643 where: short stacking energy: -113.729 Base-Backbone interact. energy: -0.053 local terms energy: -114.687096 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -37.488 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: 236 Temperature: 1.100000 Total energy: -361.492472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.492472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.962669 (E_RNA) where: Base-Base interactions energy: -241.548 where: short stacking energy: -107.203 Base-Backbone interact. energy: 0.627 local terms energy: -121.041066 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -32.732 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -340.708034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.708034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.992742 (E_RNA) where: Base-Base interactions energy: -233.396 where: short stacking energy: -97.016 Base-Backbone interact. energy: -0.031 local terms energy: -107.566340 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -29.635 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: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -349.824598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.824598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.205954 (E_RNA) where: Base-Base interactions energy: -237.515 where: short stacking energy: -97.026 Base-Backbone interact. energy: -0.041 local terms energy: -112.649875 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -33.150 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -336.416845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.416845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.507185 (E_RNA) where: Base-Base interactions energy: -232.887 where: short stacking energy: -95.163 Base-Backbone interact. energy: -0.053 local terms energy: -103.566785 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -28.281 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -337.073465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.073465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.834402 (E_RNA) where: Base-Base interactions energy: -232.074 where: short stacking energy: -104.716 Base-Backbone interact. energy: 1.064 local terms energy: -106.823892 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -28.460 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: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -312.236498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.236498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.592165 (E_RNA) where: Base-Base interactions energy: -224.487 where: short stacking energy: -100.209 Base-Backbone interact. energy: 0.497 local terms energy: -88.602090 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -29.528 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: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -390.851960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.851960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.009751 (E_RNA) where: Base-Base interactions energy: -266.601 where: short stacking energy: -123.518 Base-Backbone interact. energy: -0.005 local terms energy: -124.403190 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -36.579 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: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -387.499622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.499622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.998060 (E_RNA) where: Base-Base interactions energy: -264.230 where: short stacking energy: -123.098 Base-Backbone interact. energy: -0.782 local terms energy: -122.986167 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -362.542543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.542543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.734526 (E_RNA) where: Base-Base interactions energy: -261.267 where: short stacking energy: -105.991 Base-Backbone interact. energy: -0.147 local terms energy: -101.320410 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -29.368 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -374.210357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.210357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.396020 (E_RNA) where: Base-Base interactions energy: -248.844 where: short stacking energy: -113.731 Base-Backbone interact. energy: -0.029 local terms energy: -125.523220 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -363.422494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.422494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.721492 (E_RNA) where: Base-Base interactions energy: -244.073 where: short stacking energy: -111.068 Base-Backbone interact. energy: -0.293 local terms energy: -119.355614 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -34.412 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: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -351.819263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.819263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.890920 (E_RNA) where: Base-Base interactions energy: -243.868 where: short stacking energy: -108.341 Base-Backbone interact. energy: -0.205 local terms energy: -107.818453 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -31.709 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: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -352.048822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.048822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.520026 (E_RNA) where: Base-Base interactions energy: -234.778 where: short stacking energy: -101.486 Base-Backbone interact. energy: -0.167 local terms energy: -117.575062 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -30.999 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -349.094517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.094517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.490408 (E_RNA) where: Base-Base interactions energy: -241.867 where: short stacking energy: -100.188 Base-Backbone interact. energy: -0.232 local terms energy: -107.391707 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -36.885 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -337.110061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.110061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.299732 (E_RNA) where: Base-Base interactions energy: -222.057 where: short stacking energy: -95.574 Base-Backbone interact. energy: -0.003 local terms energy: -115.239880 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -33.186 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: 237 Temperature: 1.350000 Total energy: -315.857771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.857771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.433399 (E_RNA) where: Base-Base interactions energy: -208.735 where: short stacking energy: -91.490 Base-Backbone interact. energy: -0.662 local terms energy: -107.035739 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -31.458 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: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -380.541575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.541575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.704184 (E_RNA) where: Base-Base interactions energy: -257.057 where: short stacking energy: -113.845 Base-Backbone interact. energy: -0.202 local terms energy: -123.445718 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -33.595 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: 238 Temperature: 0.950000 Total energy: -388.955248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.955248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.023068 (E_RNA) where: Base-Base interactions energy: -265.318 where: short stacking energy: -116.501 Base-Backbone interact. energy: -0.281 local terms energy: -123.424380 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -37.282 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: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -385.309736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.309736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.622912 (E_RNA) where: Base-Base interactions energy: -261.610 where: short stacking energy: -122.940 Base-Backbone interact. energy: -0.002 local terms energy: -124.011014 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -363.492663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.492663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.859213 (E_RNA) where: Base-Base interactions energy: -251.626 where: short stacking energy: -106.487 Base-Backbone interact. energy: -0.440 local terms energy: -111.793298 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -26.066 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -354.650083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.650083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.724035 (E_RNA) where: Base-Base interactions energy: -237.434 where: short stacking energy: -102.705 Base-Backbone interact. energy: -0.408 local terms energy: -116.882317 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -31.917 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: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -351.783903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.783903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.063284 (E_RNA) where: Base-Base interactions energy: -247.719 where: short stacking energy: -105.213 Base-Backbone interact. energy: -0.591 local terms energy: -103.752682 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -352.346648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.346648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.501237 (E_RNA) where: Base-Base interactions energy: -246.037 where: short stacking energy: -110.142 Base-Backbone interact. energy: -0.029 local terms energy: -106.435383 where: bonds (distance) C4'-P energy: -11.845 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -33.894 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: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -330.690598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.690598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.308782 (E_RNA) where: Base-Base interactions energy: -228.247 where: short stacking energy: -97.200 Base-Backbone interact. energy: -0.105 local terms energy: -102.957521 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: -30.841 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -331.438774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.438774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.821175 (E_RNA) where: Base-Base interactions energy: -225.189 where: short stacking energy: -97.762 Base-Backbone interact. energy: -0.004 local terms energy: -106.627991 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -33.649 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: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -312.606594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.606594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.895931 (E_RNA) where: Base-Base interactions energy: -222.131 where: short stacking energy: -94.886 Base-Backbone interact. energy: -0.112 local terms energy: -90.652168 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -25.505 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -399.791704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.791704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.922158 (E_RNA) where: Base-Base interactions energy: -269.367 where: short stacking energy: -124.252 Base-Backbone interact. energy: -1.127 local terms energy: -129.428902 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -390.886389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.886389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.945292 (E_RNA) where: Base-Base interactions energy: -262.732 where: short stacking energy: -116.248 Base-Backbone interact. energy: -0.788 local terms energy: -127.425068 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -376.339913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.339913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.401789 (E_RNA) where: Base-Base interactions energy: -257.284 where: short stacking energy: -114.150 Base-Backbone interact. energy: -0.414 local terms energy: -118.703102 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -32.962 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -363.035142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.035142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.536584 (E_RNA) where: Base-Base interactions energy: -236.705 where: short stacking energy: -105.301 Base-Backbone interact. energy: -0.004 local terms energy: -126.827922 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -34.072 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -362.070288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.070288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.297655 (E_RNA) where: Base-Base interactions energy: -246.874 where: short stacking energy: -105.291 Base-Backbone interact. energy: -0.779 local terms energy: -114.644384 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -359.454632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.454632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.595915 (E_RNA) where: Base-Base interactions energy: -254.456 where: short stacking energy: -107.170 Base-Backbone interact. energy: -0.055 local terms energy: -105.084906 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -33.736 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: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -333.343365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.343365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.506643 (E_RNA) where: Base-Base interactions energy: -229.686 where: short stacking energy: -100.322 Base-Backbone interact. energy: -0.087 local terms energy: -103.733613 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -357.140568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.140568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.518623 (E_RNA) where: Base-Base interactions energy: -242.126 where: short stacking energy: -111.833 Base-Backbone interact. energy: 2.031 local terms energy: -117.423647 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -35.334 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: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -344.080291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.080291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.314522 (E_RNA) where: Base-Base interactions energy: -240.818 where: short stacking energy: -109.875 Base-Backbone interact. energy: -0.526 local terms energy: -102.970004 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -34.392 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: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -308.738711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.738711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.330843 (E_RNA) where: Base-Base interactions energy: -220.701 where: short stacking energy: -84.489 Base-Backbone interact. energy: -0.428 local terms energy: -88.202430 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -17.848 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -391.593404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.593404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.630404 (E_RNA) where: Base-Base interactions energy: -271.414 where: short stacking energy: -124.792 Base-Backbone interact. energy: -0.010 local terms energy: -120.206628 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -34.287 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: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -391.996281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.996281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.145649 (E_RNA) where: Base-Base interactions energy: -268.023 where: short stacking energy: -125.554 Base-Backbone interact. energy: -0.910 local terms energy: -123.212473 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -377.781797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.781797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.818605 (E_RNA) where: Base-Base interactions energy: -259.461 where: short stacking energy: -108.874 Base-Backbone interact. energy: -1.156 local terms energy: -117.201389 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -369.356173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.356173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.437673 (E_RNA) where: Base-Base interactions energy: -258.140 where: short stacking energy: -118.461 Base-Backbone interact. energy: -1.163 local terms energy: -110.134592 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -33.908 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: 240 Temperature: 1.100000 Total energy: -359.446329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.446329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.637018 (E_RNA) where: Base-Base interactions energy: -248.568 where: short stacking energy: -106.049 Base-Backbone interact. energy: -0.637 local terms energy: -110.432638 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -32.973 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: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -357.960209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.960209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.076379 (E_RNA) where: Base-Base interactions energy: -242.160 where: short stacking energy: -103.070 Base-Backbone interact. energy: -0.014 local terms energy: -115.902457 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -32.761 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -351.342585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.342585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.635712 (E_RNA) where: Base-Base interactions energy: -247.527 where: short stacking energy: -109.022 Base-Backbone interact. energy: 0.288 local terms energy: -104.397057 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -30.615 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -332.762758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.762758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.391786 (E_RNA) where: Base-Base interactions energy: -224.980 where: short stacking energy: -100.192 Base-Backbone interact. energy: -0.120 local terms energy: -108.292092 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -28.665 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: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -322.557640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.557640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.991897 (E_RNA) where: Base-Base interactions energy: -216.099 where: short stacking energy: -90.979 Base-Backbone interact. energy: -0.094 local terms energy: -106.799504 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -27.319 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: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -322.842301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.842301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.127951 (E_RNA) where: Base-Base interactions energy: -218.413 where: short stacking energy: -88.532 Base-Backbone interact. energy: -0.606 local terms energy: -104.109140 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -22.867 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -390.365045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.365045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.460034 (E_RNA) where: Base-Base interactions energy: -268.283 where: short stacking energy: -117.992 Base-Backbone interact. energy: 0.175 local terms energy: -122.352133 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -392.572316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.572316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.867897 (E_RNA) where: Base-Base interactions energy: -258.565 where: short stacking energy: -122.114 Base-Backbone interact. energy: -0.327 local terms energy: -133.975567 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -37.968 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: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -362.718561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.718561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.887204 (E_RNA) where: Base-Base interactions energy: -246.264 where: short stacking energy: -111.749 Base-Backbone interact. energy: -0.327 local terms energy: -116.295842 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -33.799 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: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -385.735366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.735366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.917279 (E_RNA) where: Base-Base interactions energy: -256.658 where: short stacking energy: -118.243 Base-Backbone interact. energy: 0.390 local terms energy: -129.649282 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -365.271520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.271520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.411346 (E_RNA) where: Base-Base interactions energy: -243.883 where: short stacking energy: -106.461 Base-Backbone interact. energy: -0.526 local terms energy: -121.001990 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -30.529 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -348.487710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.487710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.871097 (E_RNA) where: Base-Base interactions energy: -231.603 where: short stacking energy: -95.267 Base-Backbone interact. energy: -0.611 local terms energy: -116.657315 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -33.038 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -337.366316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.366316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.633552 (E_RNA) where: Base-Base interactions energy: -234.633 where: short stacking energy: -103.899 Base-Backbone interact. energy: 0.190 local terms energy: -103.189996 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -31.727 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -349.183355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.183355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.717043 (E_RNA) where: Base-Base interactions energy: -242.565 where: short stacking energy: -107.614 Base-Backbone interact. energy: -0.027 local terms energy: -107.125700 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -31.138 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -316.807525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.807525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.094801 (E_RNA) where: Base-Base interactions energy: -228.297 where: short stacking energy: -95.391 Base-Backbone interact. energy: -0.003 local terms energy: -88.795158 where: bonds (distance) C4'-P energy: -2.905 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -32.538 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: 241 Temperature: 1.350000 Total energy: -333.331086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.331086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.612329 (E_RNA) where: Base-Base interactions energy: -230.860 where: short stacking energy: -99.959 Base-Backbone interact. energy: -0.426 local terms energy: -102.326230 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -32.318 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -399.773451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.773451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.049811 (E_RNA) where: Base-Base interactions energy: -272.618 where: short stacking energy: -117.428 Base-Backbone interact. energy: -0.114 local terms energy: -127.317357 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -35.532 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: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -389.776159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.776159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.923466 (E_RNA) where: Base-Base interactions energy: -260.737 where: short stacking energy: -119.034 Base-Backbone interact. energy: -0.293 local terms energy: -128.893696 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -374.673719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.673719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.711853 (E_RNA) where: Base-Base interactions energy: -254.856 where: short stacking energy: -112.175 Base-Backbone interact. energy: -0.143 local terms energy: -119.712234 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -34.201 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: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -369.984777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.984777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.995589 (E_RNA) where: Base-Base interactions energy: -247.001 where: short stacking energy: -109.199 Base-Backbone interact. energy: -0.805 local terms energy: -122.188952 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -35.707 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: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -351.967021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.967021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.517036 (E_RNA) where: Base-Base interactions energy: -246.093 where: short stacking energy: -105.417 Base-Backbone interact. energy: 0.492 local terms energy: -106.916381 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -33.527 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: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -351.478428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.478428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.588676 (E_RNA) where: Base-Base interactions energy: -237.450 where: short stacking energy: -103.853 Base-Backbone interact. energy: -0.952 local terms energy: -113.186185 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -359.695160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.695160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.842515 (E_RNA) where: Base-Base interactions energy: -244.655 where: short stacking energy: -104.375 Base-Backbone interact. energy: -0.002 local terms energy: -115.185159 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -352.144611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.144611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.533502 (E_RNA) where: Base-Base interactions energy: -245.289 where: short stacking energy: -100.501 Base-Backbone interact. energy: -0.406 local terms energy: -106.838158 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -26.509 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -333.684846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.684846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.822533 (E_RNA) where: Base-Base interactions energy: -229.655 where: short stacking energy: -99.508 Base-Backbone interact. energy: -0.145 local terms energy: -104.022445 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -25.878 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: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -322.074193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.074193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.478970 (E_RNA) where: Base-Base interactions energy: -215.602 where: short stacking energy: -95.322 Base-Backbone interact. energy: -1.154 local terms energy: -105.722847 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -31.635 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: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -401.239407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.239407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.314381 (E_RNA) where: Base-Base interactions energy: -264.732 where: short stacking energy: -122.706 Base-Backbone interact. energy: -2.350 local terms energy: -134.231964 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -391.466169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.466169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.646880 (E_RNA) where: Base-Base interactions energy: -263.346 where: short stacking energy: -125.335 Base-Backbone interact. energy: -0.351 local terms energy: -127.949968 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -38.937 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: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -378.808224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.808224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.026282 (E_RNA) where: Base-Base interactions energy: -257.810 where: short stacking energy: -115.832 Base-Backbone interact. energy: -0.692 local terms energy: -120.524757 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -34.225 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: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -372.901127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.901127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.074297 (E_RNA) where: Base-Base interactions energy: -249.999 where: short stacking energy: -113.246 Base-Backbone interact. energy: -0.010 local terms energy: -123.065598 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -354.096621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.096621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.811992 (E_RNA) where: Base-Base interactions energy: -242.474 where: short stacking energy: -110.333 Base-Backbone interact. energy: -0.345 local terms energy: -111.993344 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -33.049 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: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -365.968749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.968749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.624452 (E_RNA) where: Base-Base interactions energy: -249.513 where: short stacking energy: -117.944 Base-Backbone interact. energy: -0.760 local terms energy: -116.350868 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -357.246734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.246734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.541360 (E_RNA) where: Base-Base interactions energy: -239.772 where: short stacking energy: -100.107 Base-Backbone interact. energy: -0.023 local terms energy: -117.746941 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -332.409769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.409769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.539346 (E_RNA) where: Base-Base interactions energy: -229.661 where: short stacking energy: -91.746 Base-Backbone interact. energy: -0.278 local terms energy: -102.599509 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -26.299 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: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -333.246039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.246039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.125212 (E_RNA) where: Base-Base interactions energy: -230.441 where: short stacking energy: -95.281 Base-Backbone interact. energy: -0.022 local terms energy: -103.662201 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -11.762 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -30.992 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: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -335.099998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.099998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.691951 (E_RNA) where: Base-Base interactions energy: -220.693 where: short stacking energy: -91.508 Base-Backbone interact. energy: 0.275 local terms energy: -115.273265 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -32.388 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -399.184272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.184272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.235926 (E_RNA) where: Base-Base interactions energy: -274.075 where: short stacking energy: -121.461 Base-Backbone interact. energy: -2.280 local terms energy: -122.881103 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -391.847179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.847179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.908522 (E_RNA) where: Base-Base interactions energy: -263.849 where: short stacking energy: -119.708 Base-Backbone interact. energy: -0.043 local terms energy: -128.016643 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -376.354546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.354546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.531348 (E_RNA) where: Base-Base interactions energy: -250.422 where: short stacking energy: -108.323 Base-Backbone interact. energy: -0.608 local terms energy: -125.501504 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -32.758 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: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -376.030502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.030502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.189709 (E_RNA) where: Base-Base interactions energy: -256.786 where: short stacking energy: -116.394 Base-Backbone interact. energy: -0.860 local terms energy: -118.543303 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -38.341 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: 244 Temperature: 1.100000 Total energy: -365.340082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.340082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.516045 (E_RNA) where: Base-Base interactions energy: -249.319 where: short stacking energy: -112.135 Base-Backbone interact. energy: -1.131 local terms energy: -115.066174 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -34.913 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: 244 Temperature: 1.150000 Total energy: -361.772767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.772767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.904697 (E_RNA) where: Base-Base interactions energy: -250.543 where: short stacking energy: -109.975 Base-Backbone interact. energy: -0.293 local terms energy: -111.069065 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -34.562 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: 244 Temperature: 1.200000 Total energy: -346.775002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.775002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.123596 (E_RNA) where: Base-Base interactions energy: -243.878 where: short stacking energy: -99.431 Base-Backbone interact. energy: -0.021 local terms energy: -103.224132 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -33.051 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -336.828148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.828148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.088365 (E_RNA) where: Base-Base interactions energy: -229.309 where: short stacking energy: -100.960 Base-Backbone interact. energy: -0.017 local terms energy: -107.763109 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -35.521 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: 244 Temperature: 1.300000 Total energy: -343.647994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.647994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.937361 (E_RNA) where: Base-Base interactions energy: -231.432 where: short stacking energy: -97.674 Base-Backbone interact. energy: -0.333 local terms energy: -112.171957 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -30.975 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -319.571669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.571669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.505294 (E_RNA) where: Base-Base interactions energy: -219.928 where: short stacking energy: -93.191 Base-Backbone interact. energy: -0.104 local terms energy: -100.473042 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -26.025 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: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -391.269792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.269792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.328566 (E_RNA) where: Base-Base interactions energy: -264.814 where: short stacking energy: -124.108 Base-Backbone interact. energy: -0.805 local terms energy: -125.709275 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -36.161 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -390.788432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.788432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.913375 (E_RNA) where: Base-Base interactions energy: -268.286 where: short stacking energy: -122.014 Base-Backbone interact. energy: -0.329 local terms energy: -122.299061 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -37.281 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: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -391.811432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.811432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.940576 (E_RNA) where: Base-Base interactions energy: -270.493 where: short stacking energy: -121.470 Base-Backbone interact. energy: -0.051 local terms energy: -121.395949 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -369.982971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.982971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.169348 (E_RNA) where: Base-Base interactions energy: -243.801 where: short stacking energy: -109.798 Base-Backbone interact. energy: -0.575 local terms energy: -125.793246 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -29.225 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -370.895139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.895139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.105603 (E_RNA) where: Base-Base interactions energy: -250.829 where: short stacking energy: -113.747 Base-Backbone interact. energy: -0.227 local terms energy: -120.048821 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -357.320173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.320173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.576774 (E_RNA) where: Base-Base interactions energy: -234.689 where: short stacking energy: -104.014 Base-Backbone interact. energy: -0.025 local terms energy: -122.862113 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -35.273 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: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -351.349587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.349587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.676181 (E_RNA) where: Base-Base interactions energy: -243.818 where: short stacking energy: -107.501 Base-Backbone interact. energy: -0.116 local terms energy: -107.742187 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -30.622 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -346.034986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.034986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.246281 (E_RNA) where: Base-Base interactions energy: -238.907 where: short stacking energy: -106.368 Base-Backbone interact. energy: -0.043 local terms energy: -107.295981 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -28.655 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: 245 Temperature: 1.300000 Total energy: -341.216285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.216285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.667712 (E_RNA) where: Base-Base interactions energy: -230.711 where: short stacking energy: -116.088 Base-Backbone interact. energy: -0.084 local terms energy: -110.872934 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -33.254 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: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -316.831347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.831347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.151202 (E_RNA) where: Base-Base interactions energy: -219.799 where: short stacking energy: -100.058 Base-Backbone interact. energy: -0.396 local terms energy: -96.956757 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -27.755 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: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -394.921747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.921747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.982898 (E_RNA) where: Base-Base interactions energy: -264.822 where: short stacking energy: -123.821 Base-Backbone interact. energy: -0.651 local terms energy: -129.509781 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -374.829789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.829789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.918830 (E_RNA) where: Base-Base interactions energy: -255.279 where: short stacking energy: -113.085 Base-Backbone interact. energy: -0.300 local terms energy: -119.340250 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -386.361865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.361865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.810139 (E_RNA) where: Base-Base interactions energy: -266.918 where: short stacking energy: -124.171 Base-Backbone interact. energy: -0.572 local terms energy: -119.319716 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -366.453522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.453522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.680906 (E_RNA) where: Base-Base interactions energy: -250.016 where: short stacking energy: -109.912 Base-Backbone interact. energy: 0.148 local terms energy: -116.813327 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -32.491 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: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -357.951987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.951987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.238687 (E_RNA) where: Base-Base interactions energy: -237.793 where: short stacking energy: -106.577 Base-Backbone interact. energy: -0.118 local terms energy: -120.327087 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -31.706 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -359.397181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.397181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.495492 (E_RNA) where: Base-Base interactions energy: -233.499 where: short stacking energy: -105.819 Base-Backbone interact. energy: -0.072 local terms energy: -125.923661 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -33.423 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -358.270426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.270426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.276935 (E_RNA) where: Base-Base interactions energy: -246.108 where: short stacking energy: -112.607 Base-Backbone interact. energy: -0.383 local terms energy: -111.785993 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -34.840 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -339.277552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.277552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.820836 (E_RNA) where: Base-Base interactions energy: -236.575 where: short stacking energy: -99.917 Base-Backbone interact. energy: -0.250 local terms energy: -102.996091 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -31.125 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -338.426295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.426295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.772552 (E_RNA) where: Base-Base interactions energy: -231.248 where: short stacking energy: -98.480 Base-Backbone interact. energy: -0.648 local terms energy: -106.876640 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -31.433 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -328.013179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.013179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.599400 (E_RNA) where: Base-Base interactions energy: -241.829 where: short stacking energy: -107.640 Base-Backbone interact. energy: 3.049 local terms energy: -89.819448 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -8.284 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -27.724 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: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -395.495267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.495267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.496324 (E_RNA) where: Base-Base interactions energy: -261.717 where: short stacking energy: -118.622 Base-Backbone interact. energy: -0.758 local terms energy: -133.021423 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -37.739 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: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -389.468455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.468455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.671181 (E_RNA) where: Base-Base interactions energy: -260.128 where: short stacking energy: -115.590 Base-Backbone interact. energy: -0.002 local terms energy: -129.541141 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -37.012 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: 247 Temperature: 1.000000 Total energy: -391.042440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.042440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.069881 (E_RNA) where: Base-Base interactions energy: -267.490 where: short stacking energy: -121.469 Base-Backbone interact. energy: 0.329 local terms energy: -123.908538 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -35.823 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: 247 Temperature: 1.050000 Total energy: -372.477104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.477104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.694269 (E_RNA) where: Base-Base interactions energy: -247.188 where: short stacking energy: -107.225 Base-Backbone interact. energy: -0.001 local terms energy: -125.504751 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -33.402 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: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -351.015463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.015463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.125671 (E_RNA) where: Base-Base interactions energy: -238.276 where: short stacking energy: -105.865 Base-Backbone interact. energy: -0.599 local terms energy: -112.250647 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -30.614 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: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -358.442713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.442713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.584708 (E_RNA) where: Base-Base interactions energy: -248.562 where: short stacking energy: -112.484 Base-Backbone interact. energy: -0.006 local terms energy: -110.016438 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -35.184 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: 247 Temperature: 1.200000 Total energy: -346.584861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.584861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.691000 (E_RNA) where: Base-Base interactions energy: -242.251 where: short stacking energy: -98.923 Base-Backbone interact. energy: -0.417 local terms energy: -104.023117 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -28.547 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -322.914507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.914507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.198079 (E_RNA) where: Base-Base interactions energy: -231.116 where: short stacking energy: -91.313 Base-Backbone interact. energy: 0.097 local terms energy: -92.179877 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -26.872 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -333.818368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.818368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.018801 (E_RNA) where: Base-Base interactions energy: -230.598 where: short stacking energy: -102.320 Base-Backbone interact. energy: -0.031 local terms energy: -103.390609 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -29.609 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: 247 Temperature: 1.350000 Total energy: -315.989747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.989747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.113884 (E_RNA) where: Base-Base interactions energy: -217.567 where: short stacking energy: -90.506 Base-Backbone interact. energy: -0.127 local terms energy: -98.419677 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -29.409 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -394.297992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.297992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.399140 (E_RNA) where: Base-Base interactions energy: -271.796 where: short stacking energy: -119.571 Base-Backbone interact. energy: 1.092 local terms energy: -123.695544 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -36.568 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: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -383.800289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.800289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.820827 (E_RNA) where: Base-Base interactions energy: -262.723 where: short stacking energy: -116.529 Base-Backbone interact. energy: -0.011 local terms energy: -121.086266 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -36.994 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: 248 Temperature: 1.000000 Total energy: -384.847399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.847399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.985316 (E_RNA) where: Base-Base interactions energy: -261.814 where: short stacking energy: -115.422 Base-Backbone interact. energy: -1.027 local terms energy: -122.144247 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -34.632 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: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -374.888270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.888270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.941940 (E_RNA) where: Base-Base interactions energy: -260.409 where: short stacking energy: -119.990 Base-Backbone interact. energy: -0.750 local terms energy: -113.782876 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -35.965 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: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -357.845905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.845905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.979556 (E_RNA) where: Base-Base interactions energy: -248.805 where: short stacking energy: -106.263 Base-Backbone interact. energy: -0.138 local terms energy: -109.036202 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -33.254 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: 248 Temperature: 1.150000 Total energy: -356.616457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.616457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.751124 (E_RNA) where: Base-Base interactions energy: -242.397 where: short stacking energy: -104.907 Base-Backbone interact. energy: -0.098 local terms energy: -114.256732 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -32.590 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -342.693657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.693657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.854495 (E_RNA) where: Base-Base interactions energy: -234.260 where: short stacking energy: -99.953 Base-Backbone interact. energy: 0.302 local terms energy: -108.896548 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -25.946 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: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -350.050999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.050999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.267854 (E_RNA) where: Base-Base interactions energy: -239.861 where: short stacking energy: -101.031 Base-Backbone interact. energy: -0.109 local terms energy: -110.297903 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -33.142 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -326.750936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.750936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.159431 (E_RNA) where: Base-Base interactions energy: -227.488 where: short stacking energy: -96.082 Base-Backbone interact. energy: -0.496 local terms energy: -99.175516 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -30.202 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: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -318.168210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.168210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.342099 (E_RNA) where: Base-Base interactions energy: -214.111 where: short stacking energy: -87.775 Base-Backbone interact. energy: 0.188 local terms energy: -104.418410 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -28.630 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -390.720827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.720827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.913757 (E_RNA) where: Base-Base interactions energy: -268.679 where: short stacking energy: -113.237 Base-Backbone interact. energy: -0.019 local terms energy: -122.215933 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -37.557 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: 249 Temperature: 0.950000 Total energy: -379.373543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.373543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.634179 (E_RNA) where: Base-Base interactions energy: -253.539 where: short stacking energy: -111.504 Base-Backbone interact. energy: -0.705 local terms energy: -125.390390 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -35.843 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: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -378.202694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.202694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.330345 (E_RNA) where: Base-Base interactions energy: -253.101 where: short stacking energy: -111.899 Base-Backbone interact. energy: -0.061 local terms energy: -125.168536 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -34.962 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: 249 Temperature: 1.050000 Total energy: -376.287470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.287470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.753386 (E_RNA) where: Base-Base interactions energy: -250.112 where: short stacking energy: -113.489 Base-Backbone interact. energy: -0.576 local terms energy: -126.065612 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -34.233 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: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -369.913965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.913965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.980073 (E_RNA) where: Base-Base interactions energy: -252.609 where: short stacking energy: -116.652 Base-Backbone interact. energy: -0.173 local terms energy: -117.197867 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -36.834 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: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -355.508551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.508551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.844680 (E_RNA) where: Base-Base interactions energy: -247.971 where: short stacking energy: -106.354 Base-Backbone interact. energy: -0.028 local terms energy: -107.846401 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -31.689 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -350.627898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.627898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.814716 (E_RNA) where: Base-Base interactions energy: -242.305 where: short stacking energy: -106.593 Base-Backbone interact. energy: -0.370 local terms energy: -108.139678 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -355.262722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.262722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.674840 (E_RNA) where: Base-Base interactions energy: -247.023 where: short stacking energy: -110.640 Base-Backbone interact. energy: 1.034 local terms energy: -109.685078 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -32.876 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -349.968721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.968721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.340240 (E_RNA) where: Base-Base interactions energy: -245.959 where: short stacking energy: -108.735 Base-Backbone interact. energy: -0.902 local terms energy: -103.479784 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -35.084 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: 249 Temperature: 1.350000 Total energy: -333.827943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.827943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.373793 (E_RNA) where: Base-Base interactions energy: -226.818 where: short stacking energy: -98.308 Base-Backbone interact. energy: -0.071 local terms energy: -107.484082 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -28.709 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: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -386.881059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.881059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.395664 (E_RNA) where: Base-Base interactions energy: -258.934 where: short stacking energy: -112.733 Base-Backbone interact. energy: -0.689 local terms energy: -127.773239 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -37.398 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: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -383.267258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.267258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.452065 (E_RNA) where: Base-Base interactions energy: -264.709 where: short stacking energy: -119.750 Base-Backbone interact. energy: 0.074 local terms energy: -118.817022 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -377.556586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.556586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.662572 (E_RNA) where: Base-Base interactions energy: -248.850 where: short stacking energy: -113.737 Base-Backbone interact. energy: -0.661 local terms energy: -128.151223 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -33.296 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: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -370.646843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.646843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.862500 (E_RNA) where: Base-Base interactions energy: -252.888 where: short stacking energy: -116.569 Base-Backbone interact. energy: -0.346 local terms energy: -117.628050 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -360.413999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.413999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.739633 (E_RNA) where: Base-Base interactions energy: -246.516 where: short stacking energy: -100.313 Base-Backbone interact. energy: -0.286 local terms energy: -113.937969 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -357.809985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.809985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.980602 (E_RNA) where: Base-Base interactions energy: -252.743 where: short stacking energy: -107.956 Base-Backbone interact. energy: -0.089 local terms energy: -105.148024 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -32.415 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -349.028944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.028944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.600339 (E_RNA) where: Base-Base interactions energy: -230.847 where: short stacking energy: -107.586 Base-Backbone interact. energy: 0.223 local terms energy: -118.976611 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -32.587 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: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -350.521348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.521348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.655315 (E_RNA) where: Base-Base interactions energy: -234.250 where: short stacking energy: -104.611 Base-Backbone interact. energy: -0.368 local terms energy: -116.036620 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -30.609 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: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -328.171692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.171692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.442116 (E_RNA) where: Base-Base interactions energy: -230.251 where: short stacking energy: -99.802 Base-Backbone interact. energy: -0.019 local terms energy: -98.172570 where: bonds (distance) C4'-P energy: -10.522 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -26.666 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -334.498444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.498444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.788247 (E_RNA) where: Base-Base interactions energy: -229.857 where: short stacking energy: -97.702 Base-Backbone interact. energy: -0.610 local terms energy: -104.320845 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -28.822 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -397.497886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.497886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.787230 (E_RNA) where: Base-Base interactions energy: -267.959 where: short stacking energy: -116.243 Base-Backbone interact. energy: -0.725 local terms energy: -129.103435 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -36.395 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: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -378.215984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.215984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.554224 (E_RNA) where: Base-Base interactions energy: -254.009 where: short stacking energy: -110.180 Base-Backbone interact. energy: -0.033 local terms energy: -124.512060 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -379.499747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.499747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.681260 (E_RNA) where: Base-Base interactions energy: -255.388 where: short stacking energy: -118.031 Base-Backbone interact. energy: -0.339 local terms energy: -123.954096 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -380.165538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.165538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.468373 (E_RNA) where: Base-Base interactions energy: -265.899 where: short stacking energy: -120.338 Base-Backbone interact. energy: -0.393 local terms energy: -114.176986 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -362.755908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.755908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.048647 (E_RNA) where: Base-Base interactions energy: -256.838 where: short stacking energy: -121.375 Base-Backbone interact. energy: -0.024 local terms energy: -106.186329 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -37.254 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: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -352.810242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.810242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.917168 (E_RNA) where: Base-Base interactions energy: -243.612 where: short stacking energy: -105.403 Base-Backbone interact. energy: -0.588 local terms energy: -108.717181 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -357.495198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.495198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.878531 (E_RNA) where: Base-Base interactions energy: -243.189 where: short stacking energy: -112.569 Base-Backbone interact. energy: -0.047 local terms energy: -114.643111 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -38.038 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: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -336.139364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.139364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.387513 (E_RNA) where: Base-Base interactions energy: -232.051 where: short stacking energy: -105.113 Base-Backbone interact. energy: -0.289 local terms energy: -104.047447 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -28.946 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: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -324.647644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.647644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.905376 (E_RNA) where: Base-Base interactions energy: -222.067 where: short stacking energy: -93.538 Base-Backbone interact. energy: 2.079 local terms energy: -104.916783 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -29.079 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -337.828926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.828926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.992311 (E_RNA) where: Base-Base interactions energy: -230.764 where: short stacking energy: -101.654 Base-Backbone interact. energy: -0.098 local terms energy: -107.130801 where: bonds (distance) C4'-P energy: -10.667 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -397.939063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.939063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.278386 (E_RNA) where: Base-Base interactions energy: -270.979 where: short stacking energy: -126.575 Base-Backbone interact. energy: -0.158 local terms energy: -127.140932 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -38.851 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: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -383.845341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.845341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.088063 (E_RNA) where: Base-Base interactions energy: -265.723 where: short stacking energy: -115.132 Base-Backbone interact. energy: -0.156 local terms energy: -118.209429 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -32.226 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -378.590485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.590485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.847346 (E_RNA) where: Base-Base interactions energy: -254.835 where: short stacking energy: -117.823 Base-Backbone interact. energy: -0.129 local terms energy: -123.883333 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -35.821 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: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -363.438177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.438177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.697918 (E_RNA) where: Base-Base interactions energy: -242.264 where: short stacking energy: -113.844 Base-Backbone interact. energy: 0.525 local terms energy: -121.959198 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -31.792 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -354.100512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.100512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.502674 (E_RNA) where: Base-Base interactions energy: -240.902 where: short stacking energy: -105.089 Base-Backbone interact. energy: -0.163 local terms energy: -113.438254 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -33.785 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -350.631272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.631272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.742033 (E_RNA) where: Base-Base interactions energy: -236.158 where: short stacking energy: -100.233 Base-Backbone interact. energy: -0.010 local terms energy: -114.573540 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -33.928 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: 252 Temperature: 1.200000 Total energy: -350.477772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.477772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.706055 (E_RNA) where: Base-Base interactions energy: -234.742 where: short stacking energy: -105.500 Base-Backbone interact. energy: -0.108 local terms energy: -115.856159 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -35.982 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: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -338.431903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.431903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.663189 (E_RNA) where: Base-Base interactions energy: -226.437 where: short stacking energy: -102.817 Base-Backbone interact. energy: -0.103 local terms energy: -112.123481 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -31.913 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: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -335.636209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.636209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.947681 (E_RNA) where: Base-Base interactions energy: -237.632 where: short stacking energy: -96.843 Base-Backbone interact. energy: -0.787 local terms energy: -97.528708 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -27.812 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: 252 Temperature: 1.350000 Total energy: -332.513283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.513283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.808939 (E_RNA) where: Base-Base interactions energy: -230.722 where: short stacking energy: -97.298 Base-Backbone interact. energy: -0.170 local terms energy: -101.917156 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -27.004 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -393.888570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.888570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.956393 (E_RNA) where: Base-Base interactions energy: -265.145 where: short stacking energy: -120.544 Base-Backbone interact. energy: -0.579 local terms energy: -128.232331 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -38.679 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: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -381.307615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.307615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.379550 (E_RNA) where: Base-Base interactions energy: -253.382 where: short stacking energy: -117.789 Base-Backbone interact. energy: -0.078 local terms energy: -127.919278 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -370.536898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.536898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.549594 (E_RNA) where: Base-Base interactions energy: -248.030 where: short stacking energy: -107.382 Base-Backbone interact. energy: -0.007 local terms energy: -122.512589 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -34.009 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: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -355.967250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.967250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.106642 (E_RNA) where: Base-Base interactions energy: -246.355 where: short stacking energy: -110.355 Base-Backbone interact. energy: -0.281 local terms energy: -109.471172 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -35.798 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: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -363.186842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.186842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.802007 (E_RNA) where: Base-Base interactions energy: -247.555 where: short stacking energy: -116.435 Base-Backbone interact. energy: -0.402 local terms energy: -115.845839 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -36.038 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: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -347.272301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.272301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.385507 (E_RNA) where: Base-Base interactions energy: -232.721 where: short stacking energy: -109.739 Base-Backbone interact. energy: -0.903 local terms energy: -113.761665 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -33.447 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -347.214239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.214239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.365381 (E_RNA) where: Base-Base interactions energy: -239.750 where: short stacking energy: -107.650 Base-Backbone interact. energy: -0.003 local terms energy: -107.612933 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -29.643 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: 253 Temperature: 1.250000 Total energy: -356.006244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.006244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.295302 (E_RNA) where: Base-Base interactions energy: -251.949 where: short stacking energy: -112.852 Base-Backbone interact. energy: -0.672 local terms energy: -103.673577 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -33.735 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: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -336.061411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.061411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.556193 (E_RNA) where: Base-Base interactions energy: -226.472 where: short stacking energy: -98.611 Base-Backbone interact. energy: -0.613 local terms energy: -109.471032 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -33.486 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -319.232646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.232646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.603174 (E_RNA) where: Base-Base interactions energy: -222.928 where: short stacking energy: -92.560 Base-Backbone interact. energy: -0.072 local terms energy: -96.603530 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -27.816 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: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -399.650454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.650454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.756313 (E_RNA) where: Base-Base interactions energy: -264.466 where: short stacking energy: -119.361 Base-Backbone interact. energy: -2.172 local terms energy: -133.117687 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -36.646 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: 254 Temperature: 0.950000 Total energy: -384.619249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.619249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.708593 (E_RNA) where: Base-Base interactions energy: -257.028 where: short stacking energy: -117.690 Base-Backbone interact. energy: -0.575 local terms energy: -127.105343 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -36.575 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -377.690801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.690801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.959264 (E_RNA) where: Base-Base interactions energy: -250.868 where: short stacking energy: -119.369 Base-Backbone interact. energy: -0.647 local terms energy: -126.444330 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -376.307896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.307896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.458382 (E_RNA) where: Base-Base interactions energy: -260.787 where: short stacking energy: -113.808 Base-Backbone interact. energy: -0.280 local terms energy: -115.391632 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -37.638 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: 254 Temperature: 1.100000 Total energy: -368.400186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.400186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.636970 (E_RNA) where: Base-Base interactions energy: -248.879 where: short stacking energy: -115.806 Base-Backbone interact. energy: 0.062 local terms energy: -119.819746 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -356.170726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.170726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.538900 (E_RNA) where: Base-Base interactions energy: -239.384 where: short stacking energy: -101.674 Base-Backbone interact. energy: -0.442 local terms energy: -116.712960 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -35.382 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -364.203613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.203613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.419212 (E_RNA) where: Base-Base interactions energy: -248.528 where: short stacking energy: -106.699 Base-Backbone interact. energy: -0.008 local terms energy: -115.883191 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -33.740 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: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -330.398171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.398171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.173499 (E_RNA) where: Base-Base interactions energy: -221.119 where: short stacking energy: -92.510 Base-Backbone interact. energy: -0.016 local terms energy: -110.037573 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -32.623 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -334.787814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.787814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.563872 (E_RNA) where: Base-Base interactions energy: -230.888 where: short stacking energy: -93.135 Base-Backbone interact. energy: -0.004 local terms energy: -104.672649 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -31.779 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -327.555213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.555213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.118366 (E_RNA) where: Base-Base interactions energy: -233.727 where: short stacking energy: -97.986 Base-Backbone interact. energy: -0.019 local terms energy: -94.372077 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -24.281 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -398.903090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.903090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.037684 (E_RNA) where: Base-Base interactions energy: -264.130 where: short stacking energy: -119.144 Base-Backbone interact. energy: -3.242 local terms energy: -131.666125 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -39.055 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: 255 Temperature: 0.950000 Total energy: -380.375781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.375781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.428235 (E_RNA) where: Base-Base interactions energy: -256.734 where: short stacking energy: -119.601 Base-Backbone interact. energy: 1.137 local terms energy: -124.830612 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -373.432993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.432993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.512744 (E_RNA) where: Base-Base interactions energy: -256.271 where: short stacking energy: -106.302 Base-Backbone interact. energy: -0.176 local terms energy: -117.066201 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -33.442 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -373.181478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.181478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.411475 (E_RNA) where: Base-Base interactions energy: -258.978 where: short stacking energy: -117.363 Base-Backbone interact. energy: -0.295 local terms energy: -114.138210 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -35.937 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: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -365.220176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.220176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.250664 (E_RNA) where: Base-Base interactions energy: -251.223 where: short stacking energy: -107.393 Base-Backbone interact. energy: -0.022 local terms energy: -114.005158 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -33.865 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: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -352.882173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.882173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.078747 (E_RNA) where: Base-Base interactions energy: -236.229 where: short stacking energy: -100.456 Base-Backbone interact. energy: -0.452 local terms energy: -116.397653 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -31.972 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: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -355.272011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.272011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.815638 (E_RNA) where: Base-Base interactions energy: -243.429 where: short stacking energy: -101.325 Base-Backbone interact. energy: -0.064 local terms energy: -112.322912 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -30.740 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -357.935825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.935825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.011772 (E_RNA) where: Base-Base interactions energy: -245.379 where: short stacking energy: -105.297 Base-Backbone interact. energy: -0.131 local terms energy: -112.502393 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -335.982624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.982624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.174508 (E_RNA) where: Base-Base interactions energy: -229.943 where: short stacking energy: -90.909 Base-Backbone interact. energy: -0.173 local terms energy: -106.058776 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -33.408 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -325.848108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.848108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.470740 (E_RNA) where: Base-Base interactions energy: -221.236 where: short stacking energy: -101.339 Base-Backbone interact. energy: 0.478 local terms energy: -105.712677 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -33.463 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -394.821923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.821923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.968406 (E_RNA) where: Base-Base interactions energy: -268.077 where: short stacking energy: -122.433 Base-Backbone interact. energy: -0.002 local terms energy: -126.889892 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -36.824 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: 256 Temperature: 0.950000 Total energy: -390.024296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.024296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.383880 (E_RNA) where: Base-Base interactions energy: -264.108 where: short stacking energy: -120.964 Base-Backbone interact. energy: -0.284 local terms energy: -125.992050 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -37.550 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: 256 Temperature: 1.000000 Total energy: -374.885029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.885029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.211613 (E_RNA) where: Base-Base interactions energy: -248.523 where: short stacking energy: -113.541 Base-Backbone interact. energy: -0.482 local terms energy: -126.207105 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -34.183 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: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -369.647537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.647537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.903965 (E_RNA) where: Base-Base interactions energy: -255.846 where: short stacking energy: -110.026 Base-Backbone interact. energy: -0.437 local terms energy: -113.620953 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -35.553 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: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -360.869975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.869975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.020826 (E_RNA) where: Base-Base interactions energy: -250.414 where: short stacking energy: -112.479 Base-Backbone interact. energy: -0.350 local terms energy: -110.256884 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -34.146 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: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -350.889649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.889649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.175418 (E_RNA) where: Base-Base interactions energy: -240.990 where: short stacking energy: -104.523 Base-Backbone interact. energy: -0.099 local terms energy: -110.086173 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -28.647 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: 256 Temperature: 1.200000 Total energy: -351.638851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.638851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.746765 (E_RNA) where: Base-Base interactions energy: -236.010 where: short stacking energy: -100.677 Base-Backbone interact. energy: -0.004 local terms energy: -115.732880 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -34.498 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: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -341.550135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.550135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.633766 (E_RNA) where: Base-Base interactions energy: -243.208 where: short stacking energy: -104.667 Base-Backbone interact. energy: -0.164 local terms energy: -98.261040 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -11.615 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -30.431 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -335.654731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.654731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.245820 (E_RNA) where: Base-Base interactions energy: -233.069 where: short stacking energy: -100.467 Base-Backbone interact. energy: -1.650 local terms energy: -101.526560 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -32.241 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: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -322.610297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.610297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.871111 (E_RNA) where: Base-Base interactions energy: -218.382 where: short stacking energy: -91.796 Base-Backbone interact. energy: -0.195 local terms energy: -104.294140 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -30.283 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -397.289180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.289180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.581699 (E_RNA) where: Base-Base interactions energy: -274.796 where: short stacking energy: -123.689 Base-Backbone interact. energy: -0.078 local terms energy: -122.707900 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -378.406150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.406150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.502231 (E_RNA) where: Base-Base interactions energy: -252.831 where: short stacking energy: -112.176 Base-Backbone interact. energy: -0.541 local terms energy: -125.130779 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -32.822 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -366.124635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.124635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.197057 (E_RNA) where: Base-Base interactions energy: -250.911 where: short stacking energy: -108.562 Base-Backbone interact. energy: -0.023 local terms energy: -115.262707 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -31.116 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: 257 Temperature: 1.050000 Total energy: -368.103511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.103511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.138807 (E_RNA) where: Base-Base interactions energy: -255.759 where: short stacking energy: -110.943 Base-Backbone interact. energy: -1.058 local terms energy: -111.321474 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -359.995435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.995435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.159305 (E_RNA) where: Base-Base interactions energy: -250.448 where: short stacking energy: -107.231 Base-Backbone interact. energy: -0.119 local terms energy: -109.592254 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -28.216 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -345.235665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.235665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.553257 (E_RNA) where: Base-Base interactions energy: -233.017 where: short stacking energy: -96.912 Base-Backbone interact. energy: -0.284 local terms energy: -112.252283 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -29.335 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -345.215799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.215799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.416051 (E_RNA) where: Base-Base interactions energy: -241.801 where: short stacking energy: -103.606 Base-Backbone interact. energy: -0.160 local terms energy: -103.455167 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -29.045 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: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -341.208409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.208409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.666718 (E_RNA) where: Base-Base interactions energy: -232.251 where: short stacking energy: -95.921 Base-Backbone interact. energy: 0.363 local terms energy: -109.778009 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -28.870 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -321.269593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.269593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.428497 (E_RNA) where: Base-Base interactions energy: -229.047 where: short stacking energy: -92.460 Base-Backbone interact. energy: -0.746 local terms energy: -91.635578 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -27.848 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: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -299.599354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.599354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.825008 (E_RNA) where: Base-Base interactions energy: -228.625 where: short stacking energy: -95.696 Base-Backbone interact. energy: -0.065 local terms energy: -71.135027 where: bonds (distance) C4'-P energy: -11.468 bonds (distance) P-C4' energy: 0.793 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -26.219 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -399.557098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.557098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.641101 (E_RNA) where: Base-Base interactions energy: -272.213 where: short stacking energy: -120.841 Base-Backbone interact. energy: -0.130 local terms energy: -127.298317 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -376.479314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.479314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.588254 (E_RNA) where: Base-Base interactions energy: -258.432 where: short stacking energy: -115.647 Base-Backbone interact. energy: -0.497 local terms energy: -117.659795 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -35.113 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: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -383.225753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.225753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.537676 (E_RNA) where: Base-Base interactions energy: -261.317 where: short stacking energy: -122.781 Base-Backbone interact. energy: -0.002 local terms energy: -122.219034 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -36.729 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: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -367.401860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.401860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.828874 (E_RNA) where: Base-Base interactions energy: -248.944 where: short stacking energy: -113.199 Base-Backbone interact. energy: -0.160 local terms energy: -118.724402 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -34.187 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -361.544365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.544365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.737172 (E_RNA) where: Base-Base interactions energy: -244.185 where: short stacking energy: -111.408 Base-Backbone interact. energy: -0.315 local terms energy: -117.236961 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -354.723636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.723636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.805530 (E_RNA) where: Base-Base interactions energy: -241.066 where: short stacking energy: -112.510 Base-Backbone interact. energy: -0.092 local terms energy: -113.647480 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -34.723 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -353.154127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.154127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.225555 (E_RNA) where: Base-Base interactions energy: -237.124 where: short stacking energy: -99.671 Base-Backbone interact. energy: -0.423 local terms energy: -115.678197 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -28.969 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -317.637112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.637112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.011389 (E_RNA) where: Base-Base interactions energy: -219.376 where: short stacking energy: -88.744 Base-Backbone interact. energy: -0.162 local terms energy: -98.473486 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -26.748 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: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -333.056508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.056508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.297961 (E_RNA) where: Base-Base interactions energy: -234.190 where: short stacking energy: -104.315 Base-Backbone interact. energy: 0.267 local terms energy: -99.375666 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -34.378 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -304.926194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.926194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.436607 (E_RNA) where: Base-Base interactions energy: -219.938 where: short stacking energy: -98.029 Base-Backbone interact. energy: -0.179 local terms energy: -85.319516 where: bonds (distance) C4'-P energy: -12.395 bonds (distance) P-C4' energy: -9.217 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -31.901 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -394.921716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.921716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.160865 (E_RNA) where: Base-Base interactions energy: -269.143 where: short stacking energy: -118.591 Base-Backbone interact. energy: -0.008 local terms energy: -126.009741 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -381.309698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.309698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.692561 (E_RNA) where: Base-Base interactions energy: -262.055 where: short stacking energy: -118.719 Base-Backbone interact. energy: -0.288 local terms energy: -119.349943 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -388.924475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.924475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.099427 (E_RNA) where: Base-Base interactions energy: -261.473 where: short stacking energy: -116.202 Base-Backbone interact. energy: -0.033 local terms energy: -127.593075 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -371.161640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.161640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.479534 (E_RNA) where: Base-Base interactions energy: -256.479 where: short stacking energy: -114.280 Base-Backbone interact. energy: -0.455 local terms energy: -114.545181 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -30.603 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: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -367.694945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.694945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.849361 (E_RNA) where: Base-Base interactions energy: -246.704 where: short stacking energy: -100.079 Base-Backbone interact. energy: -0.300 local terms energy: -120.845453 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -349.946541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.946541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.033325 (E_RNA) where: Base-Base interactions energy: -241.000 where: short stacking energy: -108.147 Base-Backbone interact. energy: -0.025 local terms energy: -109.008090 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -33.766 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: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -357.793617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.793617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.264898 (E_RNA) where: Base-Base interactions energy: -239.844 where: short stacking energy: -112.062 Base-Backbone interact. energy: -0.412 local terms energy: -118.008959 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -33.944 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -337.359076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.359076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.630654 (E_RNA) where: Base-Base interactions energy: -233.073 where: short stacking energy: -98.909 Base-Backbone interact. energy: -0.665 local terms energy: -103.892843 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -29.877 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: 259 Temperature: 1.300000 Total energy: -320.564091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.564091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.049316 (E_RNA) where: Base-Base interactions energy: -229.940 where: short stacking energy: -98.715 Base-Backbone interact. energy: -0.411 local terms energy: -90.697810 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -28.657 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: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -332.159743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.159743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.377272 (E_RNA) where: Base-Base interactions energy: -231.872 where: short stacking energy: -101.702 Base-Backbone interact. energy: -1.205 local terms energy: -99.300526 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -13.879 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -389.060124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.060124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.164257 (E_RNA) where: Base-Base interactions energy: -272.145 where: short stacking energy: -123.539 Base-Backbone interact. energy: -1.926 local terms energy: -115.093219 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -38.307 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: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -382.643279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.643279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.840685 (E_RNA) where: Base-Base interactions energy: -258.666 where: short stacking energy: -116.481 Base-Backbone interact. energy: -0.050 local terms energy: -124.125492 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -34.109 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -370.739687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.739687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.812865 (E_RNA) where: Base-Base interactions energy: -251.185 where: short stacking energy: -111.583 Base-Backbone interact. energy: -0.008 local terms energy: -119.619665 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -33.536 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -386.588985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.588985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.703046 (E_RNA) where: Base-Base interactions energy: -251.952 where: short stacking energy: -107.599 Base-Backbone interact. energy: -0.000 local terms energy: -134.750265 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -38.790 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: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -367.403965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.403965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.440694 (E_RNA) where: Base-Base interactions energy: -246.684 where: short stacking energy: -110.770 Base-Backbone interact. energy: -1.381 local terms energy: -119.375631 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -354.632435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.632435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.057009 (E_RNA) where: Base-Base interactions energy: -238.573 where: short stacking energy: -110.257 Base-Backbone interact. energy: -0.316 local terms energy: -116.168385 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -32.366 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: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -343.913626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.913626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.992851 (E_RNA) where: Base-Base interactions energy: -232.364 where: short stacking energy: -103.483 Base-Backbone interact. energy: -0.240 local terms energy: -111.388471 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -30.721 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: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -344.399022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.399022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.716853 (E_RNA) where: Base-Base interactions energy: -237.860 where: short stacking energy: -102.394 Base-Backbone interact. energy: -0.025 local terms energy: -106.831363 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -29.160 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: 260 Temperature: 1.300000 Total energy: -335.896421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.896421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.526252 (E_RNA) where: Base-Base interactions energy: -232.821 where: short stacking energy: -102.354 Base-Backbone interact. energy: -0.058 local terms energy: -103.647215 where: bonds (distance) C4'-P energy: -9.024 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -31.543 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: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -334.556371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.556371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.186387 (E_RNA) where: Base-Base interactions energy: -224.842 where: short stacking energy: -109.993 Base-Backbone interact. energy: -0.016 local terms energy: -110.328263 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -30.760 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: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -394.184102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.184102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.279704 (E_RNA) where: Base-Base interactions energy: -271.782 where: short stacking energy: -117.609 Base-Backbone interact. energy: -0.268 local terms energy: -122.230060 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -380.578757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.578757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.822641 (E_RNA) where: Base-Base interactions energy: -257.325 where: short stacking energy: -117.568 Base-Backbone interact. energy: -2.248 local terms energy: -121.249374 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -33.951 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: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -384.315827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.315827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.508112 (E_RNA) where: Base-Base interactions energy: -263.299 where: short stacking energy: -119.899 Base-Backbone interact. energy: -0.788 local terms energy: -120.420546 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -368.339963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.339963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.420555 (E_RNA) where: Base-Base interactions energy: -255.595 where: short stacking energy: -113.394 Base-Backbone interact. energy: -0.283 local terms energy: -112.542390 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -33.712 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: 261 Temperature: 1.100000 Total energy: -364.223240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.223240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.271122 (E_RNA) where: Base-Base interactions energy: -245.865 where: short stacking energy: -109.216 Base-Backbone interact. energy: -0.644 local terms energy: -117.762140 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -35.103 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: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -348.847752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.847752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.966733 (E_RNA) where: Base-Base interactions energy: -233.897 where: short stacking energy: -98.576 Base-Backbone interact. energy: -0.428 local terms energy: -114.641927 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -35.036 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -353.965572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.965572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.200915 (E_RNA) where: Base-Base interactions energy: -244.841 where: short stacking energy: -101.261 Base-Backbone interact. energy: -0.636 local terms energy: -108.724126 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -29.948 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -349.286663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.286663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.475867 (E_RNA) where: Base-Base interactions energy: -240.612 where: short stacking energy: -104.756 Base-Backbone interact. energy: -0.053 local terms energy: -108.810554 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -33.989 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: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -324.501217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.501217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.006614 (E_RNA) where: Base-Base interactions energy: -227.091 where: short stacking energy: -93.972 Base-Backbone interact. energy: -0.119 local terms energy: -97.796608 where: bonds (distance) C4'-P energy: -9.077 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -28.833 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -326.964505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.964505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.142249 (E_RNA) where: Base-Base interactions energy: -232.352 where: short stacking energy: -101.434 Base-Backbone interact. energy: 1.124 local terms energy: -95.914935 where: bonds (distance) C4'-P energy: -10.785 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -30.156 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -393.193564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.193564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.230673 (E_RNA) where: Base-Base interactions energy: -266.173 where: short stacking energy: -120.851 Base-Backbone interact. energy: -0.025 local terms energy: -127.032832 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -391.540084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.540084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.690662 (E_RNA) where: Base-Base interactions energy: -261.036 where: short stacking energy: -119.926 Base-Backbone interact. energy: -0.294 local terms energy: -130.360392 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -34.882 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: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -372.778680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.778680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.878563 (E_RNA) where: Base-Base interactions energy: -249.576 where: short stacking energy: -112.163 Base-Backbone interact. energy: -0.240 local terms energy: -123.062338 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -364.270576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.270576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.322207 (E_RNA) where: Base-Base interactions energy: -244.969 where: short stacking energy: -113.463 Base-Backbone interact. energy: -0.405 local terms energy: -118.948250 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -33.574 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -360.425794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.425794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.626496 (E_RNA) where: Base-Base interactions energy: -243.342 where: short stacking energy: -107.715 Base-Backbone interact. energy: -0.219 local terms energy: -117.065346 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -355.418129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.418129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.899380 (E_RNA) where: Base-Base interactions energy: -244.288 where: short stacking energy: -100.860 Base-Backbone interact. energy: -0.006 local terms energy: -111.605590 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -30.222 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -340.028915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.028915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.189651 (E_RNA) where: Base-Base interactions energy: -234.764 where: short stacking energy: -101.528 Base-Backbone interact. energy: 0.050 local terms energy: -105.475495 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -30.570 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -351.518721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.518721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.135072 (E_RNA) where: Base-Base interactions energy: -241.160 where: short stacking energy: -109.348 Base-Backbone interact. energy: -0.008 local terms energy: -110.966626 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -331.658159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.658159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.054927 (E_RNA) where: Base-Base interactions energy: -227.757 where: short stacking energy: -97.985 Base-Backbone interact. energy: -0.018 local terms energy: -104.279367 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -32.639 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -306.817154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.817154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.920920 (E_RNA) where: Base-Base interactions energy: -212.767 where: short stacking energy: -87.561 Base-Backbone interact. energy: -0.080 local terms energy: -95.074484 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -28.749 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -388.023954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.023954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.144496 (E_RNA) where: Base-Base interactions energy: -262.318 where: short stacking energy: -116.470 Base-Backbone interact. energy: -0.216 local terms energy: -125.610525 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -32.853 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: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -386.302017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.302017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.331971 (E_RNA) where: Base-Base interactions energy: -260.934 where: short stacking energy: -121.487 Base-Backbone interact. energy: -0.005 local terms energy: -125.392571 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -374.559683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.559683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.731268 (E_RNA) where: Base-Base interactions energy: -259.783 where: short stacking energy: -118.060 Base-Backbone interact. energy: -0.043 local terms energy: -114.905605 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -36.033 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -376.622361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.622361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.905988 (E_RNA) where: Base-Base interactions energy: -255.899 where: short stacking energy: -119.954 Base-Backbone interact. energy: 1.829 local terms energy: -122.835443 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -367.323980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.323980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.546266 (E_RNA) where: Base-Base interactions energy: -240.628 where: short stacking energy: -108.597 Base-Backbone interact. energy: 0.049 local terms energy: -126.966816 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -33.511 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -353.254767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.254767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.458068 (E_RNA) where: Base-Base interactions energy: -245.843 where: short stacking energy: -113.530 Base-Backbone interact. energy: -0.001 local terms energy: -107.614339 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -353.857638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.857638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.265362 (E_RNA) where: Base-Base interactions energy: -243.467 where: short stacking energy: -109.226 Base-Backbone interact. energy: 0.297 local terms energy: -111.095930 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -11.081 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -32.819 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: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -342.202700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.202700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.311468 (E_RNA) where: Base-Base interactions energy: -237.518 where: short stacking energy: -105.580 Base-Backbone interact. energy: -0.038 local terms energy: -104.755458 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -34.743 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -330.727959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.727959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.205999 (E_RNA) where: Base-Base interactions energy: -228.976 where: short stacking energy: -99.849 Base-Backbone interact. energy: -0.002 local terms energy: -102.227829 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -29.891 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -301.172438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.172438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.908593 (E_RNA) where: Base-Base interactions energy: -210.613 where: short stacking energy: -90.974 Base-Backbone interact. energy: -0.777 local terms energy: -90.518208 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -25.677 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -395.068364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.068364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.292443 (E_RNA) where: Base-Base interactions energy: -269.539 where: short stacking energy: -120.558 Base-Backbone interact. energy: -0.855 local terms energy: -124.898800 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -35.443 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: 264 Temperature: 0.950000 Total energy: -385.547980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.547980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.611508 (E_RNA) where: Base-Base interactions energy: -258.978 where: short stacking energy: -111.444 Base-Backbone interact. energy: -0.352 local terms energy: -126.281462 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -35.215 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: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -375.341837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.341837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.684647 (E_RNA) where: Base-Base interactions energy: -253.153 where: short stacking energy: -107.022 Base-Backbone interact. energy: -0.005 local terms energy: -122.526071 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -35.216 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: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -364.825034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.825034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.853354 (E_RNA) where: Base-Base interactions energy: -253.735 where: short stacking energy: -113.283 Base-Backbone interact. energy: -0.099 local terms energy: -111.018791 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -359.739085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.739085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.054265 (E_RNA) where: Base-Base interactions energy: -245.148 where: short stacking energy: -111.038 Base-Backbone interact. energy: -0.009 local terms energy: -114.896596 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -32.767 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: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -356.480838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.480838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.682569 (E_RNA) where: Base-Base interactions energy: -243.935 where: short stacking energy: -109.589 Base-Backbone interact. energy: -0.669 local terms energy: -112.078592 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -34.995 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: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -344.557400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.557400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.685547 (E_RNA) where: Base-Base interactions energy: -231.181 where: short stacking energy: -101.282 Base-Backbone interact. energy: -0.280 local terms energy: -113.224237 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -31.118 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: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -349.202807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.202807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.578803 (E_RNA) where: Base-Base interactions energy: -239.427 where: short stacking energy: -103.435 Base-Backbone interact. energy: -0.006 local terms energy: -110.145882 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -30.875 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -338.441463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.441463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.937684 (E_RNA) where: Base-Base interactions energy: -230.137 where: short stacking energy: -103.395 Base-Backbone interact. energy: -0.126 local terms energy: -108.674103 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -31.712 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -325.237672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.237672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.403048 (E_RNA) where: Base-Base interactions energy: -230.194 where: short stacking energy: -98.752 Base-Backbone interact. energy: -0.034 local terms energy: -95.174826 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -29.621 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -377.754015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.754015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.922977 (E_RNA) where: Base-Base interactions energy: -254.762 where: short stacking energy: -113.024 Base-Backbone interact. energy: -0.594 local terms energy: -122.567433 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -30.706 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: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -381.538031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.538031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.936915 (E_RNA) where: Base-Base interactions energy: -264.980 where: short stacking energy: -117.000 Base-Backbone interact. energy: -0.442 local terms energy: -116.514168 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -35.187 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -374.635217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.635217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.642485 (E_RNA) where: Base-Base interactions energy: -265.427 where: short stacking energy: -108.285 Base-Backbone interact. energy: -0.240 local terms energy: -108.975366 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -32.924 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -382.411670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.411670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.468831 (E_RNA) where: Base-Base interactions energy: -256.241 where: short stacking energy: -115.438 Base-Backbone interact. energy: -0.072 local terms energy: -126.155714 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -37.922 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: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -361.194231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.194231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.341823 (E_RNA) where: Base-Base interactions energy: -247.152 where: short stacking energy: -102.114 Base-Backbone interact. energy: 0.428 local terms energy: -114.618280 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -29.146 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: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -359.026205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.026205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.276184 (E_RNA) where: Base-Base interactions energy: -241.726 where: short stacking energy: -108.773 Base-Backbone interact. energy: -0.043 local terms energy: -117.507582 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -360.695747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.695747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.888200 (E_RNA) where: Base-Base interactions energy: -254.869 where: short stacking energy: -111.188 Base-Backbone interact. energy: 0.315 local terms energy: -106.334991 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -36.905 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -343.661945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.661945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.749523 (E_RNA) where: Base-Base interactions energy: -227.416 where: short stacking energy: -96.775 Base-Backbone interact. energy: -0.018 local terms energy: -116.316200 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -28.450 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -331.425348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.425348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.484609 (E_RNA) where: Base-Base interactions energy: -233.593 where: short stacking energy: -100.513 Base-Backbone interact. energy: -0.016 local terms energy: -97.875357 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -295.958718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.958718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.493340 (E_RNA) where: Base-Base interactions energy: -200.349 where: short stacking energy: -80.973 Base-Backbone interact. energy: -0.372 local terms energy: -95.772453 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -23.230 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -394.372276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.372276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.595190 (E_RNA) where: Base-Base interactions energy: -267.551 where: short stacking energy: -119.189 Base-Backbone interact. energy: -0.283 local terms energy: -126.760786 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -385.344807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.344807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.632556 (E_RNA) where: Base-Base interactions energy: -259.947 where: short stacking energy: -122.911 Base-Backbone interact. energy: -0.561 local terms energy: -125.123687 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -373.952821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.952821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.956354 (E_RNA) where: Base-Base interactions energy: -255.451 where: short stacking energy: -109.475 Base-Backbone interact. energy: -0.323 local terms energy: -118.182014 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -372.822304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.822304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.128544 (E_RNA) where: Base-Base interactions energy: -244.457 where: short stacking energy: -119.626 Base-Backbone interact. energy: -0.024 local terms energy: -128.647399 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -37.050 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: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -355.122497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.122497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.444623 (E_RNA) where: Base-Base interactions energy: -240.159 where: short stacking energy: -107.883 Base-Backbone interact. energy: -0.103 local terms energy: -115.182738 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -31.038 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -370.084903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.084903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.185457 (E_RNA) where: Base-Base interactions energy: -254.919 where: short stacking energy: -109.788 Base-Backbone interact. energy: -0.000 local terms energy: -115.266480 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -37.041 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: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -346.689685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.689685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.020436 (E_RNA) where: Base-Base interactions energy: -243.798 where: short stacking energy: -109.200 Base-Backbone interact. energy: -0.058 local terms energy: -103.164240 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -29.897 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -341.960766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.960766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.319917 (E_RNA) where: Base-Base interactions energy: -229.027 where: short stacking energy: -102.208 Base-Backbone interact. energy: -0.134 local terms energy: -113.158608 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -29.108 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: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -317.995937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.995937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.173237 (E_RNA) where: Base-Base interactions energy: -224.371 where: short stacking energy: -96.934 Base-Backbone interact. energy: -0.139 local terms energy: -93.662276 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: -30.722 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -325.552857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.552857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.731925 (E_RNA) where: Base-Base interactions energy: -223.278 where: short stacking energy: -95.778 Base-Backbone interact. energy: -0.412 local terms energy: -102.041937 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -32.179 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -396.937531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.937531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.097580 (E_RNA) where: Base-Base interactions energy: -264.945 where: short stacking energy: -122.331 Base-Backbone interact. energy: -1.449 local terms energy: -130.703277 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -382.615482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.615482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.785591 (E_RNA) where: Base-Base interactions energy: -260.834 where: short stacking energy: -113.277 Base-Backbone interact. energy: -0.656 local terms energy: -121.295776 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -33.385 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: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -373.226267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.226267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.326829 (E_RNA) where: Base-Base interactions energy: -262.587 where: short stacking energy: -114.662 Base-Backbone interact. energy: -0.006 local terms energy: -110.734254 where: bonds (distance) C4'-P energy: -11.446 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -33.745 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: 267 Temperature: 1.050000 Total energy: -369.829957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.829957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.233214 (E_RNA) where: Base-Base interactions energy: -245.672 where: short stacking energy: -117.615 Base-Backbone interact. energy: -0.034 local terms energy: -124.526649 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -353.426114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.426114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.996957 (E_RNA) where: Base-Base interactions energy: -245.346 where: short stacking energy: -110.147 Base-Backbone interact. energy: 1.016 local terms energy: -109.666633 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -31.635 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: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -351.214957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.214957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.494221 (E_RNA) where: Base-Base interactions energy: -235.201 where: short stacking energy: -93.917 Base-Backbone interact. energy: -0.243 local terms energy: -116.050535 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -31.282 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -349.362129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.362129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.776570 (E_RNA) where: Base-Base interactions energy: -242.562 where: short stacking energy: -106.550 Base-Backbone interact. energy: -0.191 local terms energy: -107.024185 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -30.665 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -346.239452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.239452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.305582 (E_RNA) where: Base-Base interactions energy: -242.465 where: short stacking energy: -104.910 Base-Backbone interact. energy: -0.139 local terms energy: -103.701094 where: bonds (distance) C4'-P energy: -12.518 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -33.774 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -336.467438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.467438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.997575 (E_RNA) where: Base-Base interactions energy: -236.332 where: short stacking energy: -102.532 Base-Backbone interact. energy: -0.924 local terms energy: -99.741242 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -312.875932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.875932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.259102 (E_RNA) where: Base-Base interactions energy: -211.765 where: short stacking energy: -94.113 Base-Backbone interact. energy: 0.350 local terms energy: -101.844219 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -30.927 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: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -394.753603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.753603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.955171 (E_RNA) where: Base-Base interactions energy: -265.604 where: short stacking energy: -122.174 Base-Backbone interact. energy: -0.792 local terms energy: -128.559545 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -37.728 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: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -382.692506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.692506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.694619 (E_RNA) where: Base-Base interactions energy: -268.411 where: short stacking energy: -119.176 Base-Backbone interact. energy: -0.080 local terms energy: -114.204120 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -375.649438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.649438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.846966 (E_RNA) where: Base-Base interactions energy: -258.410 where: short stacking energy: -111.966 Base-Backbone interact. energy: -0.108 local terms energy: -117.328223 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -363.504358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.504358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.722030 (E_RNA) where: Base-Base interactions energy: -257.930 where: short stacking energy: -106.182 Base-Backbone interact. energy: -0.635 local terms energy: -105.157157 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -32.054 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: 268 Temperature: 1.100000 Total energy: -361.616453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.616453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.719282 (E_RNA) where: Base-Base interactions energy: -238.567 where: short stacking energy: -108.575 Base-Backbone interact. energy: -0.914 local terms energy: -122.238567 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -350.972008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.972008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.096053 (E_RNA) where: Base-Base interactions energy: -240.243 where: short stacking energy: -102.165 Base-Backbone interact. energy: -0.252 local terms energy: -110.601012 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -33.596 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: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -341.152867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.152867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.698330 (E_RNA) where: Base-Base interactions energy: -231.976 where: short stacking energy: -97.196 Base-Backbone interact. energy: -0.180 local terms energy: -109.542524 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -34.649 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -341.920810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.920810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.703464 (E_RNA) where: Base-Base interactions energy: -235.511 where: short stacking energy: -106.601 Base-Backbone interact. energy: -0.159 local terms energy: -107.033668 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -30.060 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -324.352288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.352288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.036485 (E_RNA) where: Base-Base interactions energy: -217.581 where: short stacking energy: -96.802 Base-Backbone interact. energy: -0.096 local terms energy: -107.359865 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -28.200 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -327.182839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.182839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.313608 (E_RNA) where: Base-Base interactions energy: -224.764 where: short stacking energy: -95.240 Base-Backbone interact. energy: -0.336 local terms energy: -102.214091 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -27.708 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -397.420237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.420237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.892339 (E_RNA) where: Base-Base interactions energy: -267.292 where: short stacking energy: -126.019 Base-Backbone interact. energy: -0.004 local terms energy: -130.596416 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -36.865 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: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -386.914978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.914978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.009992 (E_RNA) where: Base-Base interactions energy: -261.928 where: short stacking energy: -118.399 Base-Backbone interact. energy: -0.416 local terms energy: -124.665565 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -35.062 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: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -380.798038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.798038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.099317 (E_RNA) where: Base-Base interactions energy: -256.425 where: short stacking energy: -115.606 Base-Backbone interact. energy: -0.375 local terms energy: -124.299718 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -35.309 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: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -365.483452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.483452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.639256 (E_RNA) where: Base-Base interactions energy: -245.925 where: short stacking energy: -110.600 Base-Backbone interact. energy: -0.412 local terms energy: -119.301737 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -30.189 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: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -364.705580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.705580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.066329 (E_RNA) where: Base-Base interactions energy: -244.287 where: short stacking energy: -103.996 Base-Backbone interact. energy: -0.075 local terms energy: -120.703689 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -34.200 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: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -342.611491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.611491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.725233 (E_RNA) where: Base-Base interactions energy: -232.550 where: short stacking energy: -104.339 Base-Backbone interact. energy: -0.049 local terms energy: -110.126422 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -26.664 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: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -340.935175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.935175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.016162 (E_RNA) where: Base-Base interactions energy: -235.521 where: short stacking energy: -108.716 Base-Backbone interact. energy: -0.382 local terms energy: -105.112702 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -33.004 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: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -348.702062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.702062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.018573 (E_RNA) where: Base-Base interactions energy: -236.318 where: short stacking energy: -96.876 Base-Backbone interact. energy: -1.189 local terms energy: -111.511890 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -28.722 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: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -324.559333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.559333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.943523 (E_RNA) where: Base-Base interactions energy: -226.603 where: short stacking energy: -99.328 Base-Backbone interact. energy: -0.301 local terms energy: -98.040168 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -322.049247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.049247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.188297 (E_RNA) where: Base-Base interactions energy: -211.264 where: short stacking energy: -92.243 Base-Backbone interact. energy: -0.607 local terms energy: -110.316980 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -27.043 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -393.870055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.870055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.140816 (E_RNA) where: Base-Base interactions energy: -261.208 where: short stacking energy: -119.862 Base-Backbone interact. energy: -0.147 local terms energy: -132.786243 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -35.429 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: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -389.390164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.390164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.579116 (E_RNA) where: Base-Base interactions energy: -266.947 where: short stacking energy: -121.296 Base-Backbone interact. energy: -0.015 local terms energy: -122.617109 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -35.243 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: 270 Temperature: 1.000000 Total energy: -380.075839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.075839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.223207 (E_RNA) where: Base-Base interactions energy: -262.382 where: short stacking energy: -117.567 Base-Backbone interact. energy: -0.007 local terms energy: -117.833695 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -39.886 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: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -369.994587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.994587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.350281 (E_RNA) where: Base-Base interactions energy: -253.250 where: short stacking energy: -112.045 Base-Backbone interact. energy: 0.118 local terms energy: -117.218437 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -32.625 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -358.100579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.100579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.351628 (E_RNA) where: Base-Base interactions energy: -247.052 where: short stacking energy: -111.960 Base-Backbone interact. energy: -0.001 local terms energy: -111.298973 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -341.541424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.541424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.739144 (E_RNA) where: Base-Base interactions energy: -233.427 where: short stacking energy: -98.780 Base-Backbone interact. energy: -0.002 local terms energy: -108.310079 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -355.156032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.156032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.454240 (E_RNA) where: Base-Base interactions energy: -248.393 where: short stacking energy: -113.794 Base-Backbone interact. energy: -0.079 local terms energy: -106.981707 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -32.318 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -339.780077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.780077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.918376 (E_RNA) where: Base-Base interactions energy: -238.329 where: short stacking energy: -105.586 Base-Backbone interact. energy: -0.038 local terms energy: -101.551082 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -30.579 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -337.076181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.076181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.813836 (E_RNA) where: Base-Base interactions energy: -221.498 where: short stacking energy: -96.480 Base-Backbone interact. energy: -0.390 local terms energy: -115.925210 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -334.108721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.108721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.398317 (E_RNA) where: Base-Base interactions energy: -229.206 where: short stacking energy: -101.832 Base-Backbone interact. energy: -0.281 local terms energy: -104.910926 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -5.611 tors. eta vs tors. theta energy: -33.951 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: 271 Temperature: 0.900000 Total energy: -388.771740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.771740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.136697 (E_RNA) where: Base-Base interactions energy: -266.140 where: short stacking energy: -121.692 Base-Backbone interact. energy: -0.032 local terms energy: -122.964639 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -388.282703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.282703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.347153 (E_RNA) where: Base-Base interactions energy: -264.896 where: short stacking energy: -119.707 Base-Backbone interact. energy: -0.058 local terms energy: -123.393467 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -37.662 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: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -379.710249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.710249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.753757 (E_RNA) where: Base-Base interactions energy: -259.910 where: short stacking energy: -115.104 Base-Backbone interact. energy: -0.004 local terms energy: -119.839142 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -37.839 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: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -378.934755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.934755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.992056 (E_RNA) where: Base-Base interactions energy: -257.619 where: short stacking energy: -119.516 Base-Backbone interact. energy: -0.001 local terms energy: -121.371704 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -37.836 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: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -358.805341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.805341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.130035 (E_RNA) where: Base-Base interactions energy: -245.760 where: short stacking energy: -111.110 Base-Backbone interact. energy: -0.187 local terms energy: -113.182731 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -350.787034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.787034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.056379 (E_RNA) where: Base-Base interactions energy: -245.012 where: short stacking energy: -110.617 Base-Backbone interact. energy: -0.036 local terms energy: -106.008084 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -33.135 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: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -355.577373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.577373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.685519 (E_RNA) where: Base-Base interactions energy: -244.691 where: short stacking energy: -110.097 Base-Backbone interact. energy: -0.481 local terms energy: -110.512949 where: bonds (distance) C4'-P energy: -9.132 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -39.322 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: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -337.113051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.113051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.589477 (E_RNA) where: Base-Base interactions energy: -227.666 where: short stacking energy: -96.903 Base-Backbone interact. energy: -0.673 local terms energy: -109.250930 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -343.485719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.485719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.572910 (E_RNA) where: Base-Base interactions energy: -230.637 where: short stacking energy: -104.121 Base-Backbone interact. energy: 0.254 local terms energy: -113.190058 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -34.251 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -257.414871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.414871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.930626 (E_RNA) where: Base-Base interactions energy: -174.671 where: short stacking energy: -70.672 Base-Backbone interact. energy: -0.072 local terms energy: -85.187944 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: -17.201 Dist. restrs. and SS energy: 2.516 (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: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -396.915615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.915615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.992078 (E_RNA) where: Base-Base interactions energy: -265.536 where: short stacking energy: -119.492 Base-Backbone interact. energy: -1.638 local terms energy: -129.818109 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -389.777082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.777082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.777082 (E_RNA) where: Base-Base interactions energy: -263.085 where: short stacking energy: -119.801 Base-Backbone interact. energy: -0.525 local terms energy: -126.166895 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -39.723 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: 272 Temperature: 1.000000 Total energy: -384.064839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.064839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.142959 (E_RNA) where: Base-Base interactions energy: -256.964 where: short stacking energy: -109.683 Base-Backbone interact. energy: -0.127 local terms energy: -127.051853 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -34.434 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -373.513901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.513901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.861448 (E_RNA) where: Base-Base interactions energy: -250.905 where: short stacking energy: -117.723 Base-Backbone interact. energy: -0.011 local terms energy: -122.945556 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -364.568725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.568725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.667604 (E_RNA) where: Base-Base interactions energy: -254.495 where: short stacking energy: -110.096 Base-Backbone interact. energy: -0.459 local terms energy: -109.713337 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -29.486 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -335.107768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.107768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.663874 (E_RNA) where: Base-Base interactions energy: -223.710 where: short stacking energy: -97.304 Base-Backbone interact. energy: -0.012 local terms energy: -111.942144 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -26.866 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -354.137457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.137457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.274927 (E_RNA) where: Base-Base interactions energy: -239.860 where: short stacking energy: -105.839 Base-Backbone interact. energy: -0.245 local terms energy: -114.169675 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -33.593 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: 272 Temperature: 1.250000 Total energy: -339.008697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.008697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.142169 (E_RNA) where: Base-Base interactions energy: -223.156 where: short stacking energy: -95.994 Base-Backbone interact. energy: -0.056 local terms energy: -115.930745 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -30.963 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: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -330.568725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.568725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.901766 (E_RNA) where: Base-Base interactions energy: -226.737 where: short stacking energy: -100.078 Base-Backbone interact. energy: -0.458 local terms energy: -103.706300 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -32.145 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -296.752225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.752225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.086868 (E_RNA) where: Base-Base interactions energy: -207.714 where: short stacking energy: -84.318 Base-Backbone interact. energy: -0.201 local terms energy: -89.172004 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -12.261 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -19.937 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: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -396.324169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.324169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.502631 (E_RNA) where: Base-Base interactions energy: -277.288 where: short stacking energy: -118.298 Base-Backbone interact. energy: -0.008 local terms energy: -119.206464 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -35.598 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: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -377.053303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.053303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.221763 (E_RNA) where: Base-Base interactions energy: -258.859 where: short stacking energy: -118.274 Base-Backbone interact. energy: -0.009 local terms energy: -118.354168 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -379.788191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.788191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.889310 (E_RNA) where: Base-Base interactions energy: -256.307 where: short stacking energy: -114.078 Base-Backbone interact. energy: -0.231 local terms energy: -123.351304 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -36.496 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: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -376.957814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.957814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.042092 (E_RNA) where: Base-Base interactions energy: -255.718 where: short stacking energy: -119.658 Base-Backbone interact. energy: -0.401 local terms energy: -120.922896 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -369.392315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.392315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.790184 (E_RNA) where: Base-Base interactions energy: -245.869 where: short stacking energy: -108.590 Base-Backbone interact. energy: -1.999 local terms energy: -121.922301 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -34.210 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -352.977947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.977947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.033119 (E_RNA) where: Base-Base interactions energy: -240.681 where: short stacking energy: -111.107 Base-Backbone interact. energy: -0.079 local terms energy: -112.273735 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -32.185 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: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -337.860116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.860116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.006799 (E_RNA) where: Base-Base interactions energy: -231.931 where: short stacking energy: -99.492 Base-Backbone interact. energy: -1.098 local terms energy: -104.977215 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -31.722 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -346.365170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.365170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.098177 (E_RNA) where: Base-Base interactions energy: -240.928 where: short stacking energy: -103.993 Base-Backbone interact. energy: -0.915 local terms energy: -105.255291 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -33.707 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -326.914055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.914055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.128967 (E_RNA) where: Base-Base interactions energy: -224.048 where: short stacking energy: -99.105 Base-Backbone interact. energy: -0.274 local terms energy: -102.806851 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -28.027 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: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -322.622399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.622399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.078028 (E_RNA) where: Base-Base interactions energy: -222.624 where: short stacking energy: -92.447 Base-Backbone interact. energy: -0.130 local terms energy: -100.324276 where: bonds (distance) C4'-P energy: -10.324 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -31.356 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: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -395.396144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.396144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.625247 (E_RNA) where: Base-Base interactions energy: -263.673 where: short stacking energy: -121.366 Base-Backbone interact. energy: -0.002 local terms energy: -131.949826 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -379.989657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.989657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.234075 (E_RNA) where: Base-Base interactions energy: -261.937 where: short stacking energy: -112.718 Base-Backbone interact. energy: -0.466 local terms energy: -117.830982 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -35.036 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: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -376.791981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.791981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.964023 (E_RNA) where: Base-Base interactions energy: -260.141 where: short stacking energy: -118.386 Base-Backbone interact. energy: -0.007 local terms energy: -116.815572 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -35.964 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: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -377.279282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.279282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.992723 (E_RNA) where: Base-Base interactions energy: -264.137 where: short stacking energy: -113.778 Base-Backbone interact. energy: -0.385 local terms energy: -113.470869 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -35.701 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: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -366.229263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.229263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.359039 (E_RNA) where: Base-Base interactions energy: -239.817 where: short stacking energy: -105.886 Base-Backbone interact. energy: 0.192 local terms energy: -126.734753 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -31.572 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -351.586272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.586272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.663283 (E_RNA) where: Base-Base interactions energy: -232.314 where: short stacking energy: -102.069 Base-Backbone interact. energy: -0.193 local terms energy: -119.156491 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -30.787 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -361.782720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.782720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.811282 (E_RNA) where: Base-Base interactions energy: -248.244 where: short stacking energy: -105.193 Base-Backbone interact. energy: -0.008 local terms energy: -113.559903 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -31.261 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: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -346.137269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.137269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.373094 (E_RNA) where: Base-Base interactions energy: -233.047 where: short stacking energy: -97.111 Base-Backbone interact. energy: -0.680 local terms energy: -112.645611 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -29.279 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -339.752630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.752630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.146108 (E_RNA) where: Base-Base interactions energy: -220.354 where: short stacking energy: -99.802 Base-Backbone interact. energy: -0.973 local terms energy: -118.818999 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -32.307 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: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -342.796069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.796069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.868047 (E_RNA) where: Base-Base interactions energy: -236.631 where: short stacking energy: -98.737 Base-Backbone interact. energy: -0.315 local terms energy: -105.921740 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -27.735 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -390.418469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.418469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.532102 (E_RNA) where: Base-Base interactions energy: -265.763 where: short stacking energy: -122.284 Base-Backbone interact. energy: -0.848 local terms energy: -123.921167 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -380.285862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.285862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.670747 (E_RNA) where: Base-Base interactions energy: -254.878 where: short stacking energy: -111.775 Base-Backbone interact. energy: -0.942 local terms energy: -124.850500 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -34.684 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -375.894348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.894348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.102471 (E_RNA) where: Base-Base interactions energy: -264.301 where: short stacking energy: -118.353 Base-Backbone interact. energy: -0.913 local terms energy: -110.888686 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -32.782 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -361.600042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.600042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.781250 (E_RNA) where: Base-Base interactions energy: -242.782 where: short stacking energy: -110.193 Base-Backbone interact. energy: -0.042 local terms energy: -118.957912 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -33.827 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -365.016676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.016676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.042304 (E_RNA) where: Base-Base interactions energy: -248.040 where: short stacking energy: -106.499 Base-Backbone interact. energy: -0.006 local terms energy: -116.995977 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -34.564 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: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -378.987464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.987464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.063365 (E_RNA) where: Base-Base interactions energy: -265.083 where: short stacking energy: -115.004 Base-Backbone interact. energy: -0.779 local terms energy: -113.201501 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -13.136 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -32.197 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -347.226631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.226631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.694259 (E_RNA) where: Base-Base interactions energy: -233.631 where: short stacking energy: -96.593 Base-Backbone interact. energy: -0.003 local terms energy: -114.059649 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -31.367 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -335.592733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.592733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.969614 (E_RNA) where: Base-Base interactions energy: -232.429 where: short stacking energy: -101.059 Base-Backbone interact. energy: -0.055 local terms energy: -103.485256 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -14.766 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -30.582 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -343.487251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.487251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.599758 (E_RNA) where: Base-Base interactions energy: -236.599 where: short stacking energy: -99.453 Base-Backbone interact. energy: -0.220 local terms energy: -107.781040 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -32.239 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: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -289.832908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.832908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.194140 (E_RNA) where: Base-Base interactions energy: -209.416 where: short stacking energy: -78.537 Base-Backbone interact. energy: 0.054 local terms energy: -80.831709 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -5.401 tors. eta vs tors. theta energy: -24.181 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: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -390.825167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.825167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.927894 (E_RNA) where: Base-Base interactions energy: -262.701 where: short stacking energy: -122.191 Base-Backbone interact. energy: -0.543 local terms energy: -127.684061 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -392.623896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.623896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.822450 (E_RNA) where: Base-Base interactions energy: -261.326 where: short stacking energy: -119.375 Base-Backbone interact. energy: -0.166 local terms energy: -131.330947 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -377.956499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.956499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.083747 (E_RNA) where: Base-Base interactions energy: -266.232 where: short stacking energy: -111.226 Base-Backbone interact. energy: -0.001 local terms energy: -111.851000 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -30.721 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: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -379.274036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.274036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.525760 (E_RNA) where: Base-Base interactions energy: -259.118 where: short stacking energy: -113.535 Base-Backbone interact. energy: -0.526 local terms energy: -119.881146 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -30.705 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -360.476470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.476470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.527737 (E_RNA) where: Base-Base interactions energy: -242.351 where: short stacking energy: -105.651 Base-Backbone interact. energy: -0.001 local terms energy: -118.175843 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -31.770 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -360.918444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.918444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.193991 (E_RNA) where: Base-Base interactions energy: -241.431 where: short stacking energy: -104.406 Base-Backbone interact. energy: -0.408 local terms energy: -119.355119 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -32.614 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -345.536871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.536871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.137612 (E_RNA) where: Base-Base interactions energy: -233.594 where: short stacking energy: -105.358 Base-Backbone interact. energy: -0.035 local terms energy: -112.508581 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -34.491 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -332.913753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.913753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.149902 (E_RNA) where: Base-Base interactions energy: -228.294 where: short stacking energy: -99.029 Base-Backbone interact. energy: -0.424 local terms energy: -104.432191 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -14.928 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -28.887 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: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -331.014067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.014067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.178162 (E_RNA) where: Base-Base interactions energy: -225.162 where: short stacking energy: -96.848 Base-Backbone interact. energy: -0.719 local terms energy: -105.296626 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -32.445 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: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -316.510806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.510806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.855833 (E_RNA) where: Base-Base interactions energy: -219.255 where: short stacking energy: -91.694 Base-Backbone interact. energy: -0.412 local terms energy: -97.188617 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -27.479 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -394.253502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.253502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.307342 (E_RNA) where: Base-Base interactions energy: -265.616 where: short stacking energy: -121.830 Base-Backbone interact. energy: -0.117 local terms energy: -128.574932 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -35.934 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -388.649327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.649327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.679870 (E_RNA) where: Base-Base interactions energy: -264.069 where: short stacking energy: -114.452 Base-Backbone interact. energy: -0.001 local terms energy: -124.610214 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -35.429 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: 277 Temperature: 1.000000 Total energy: -367.111373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.111373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.659517 (E_RNA) where: Base-Base interactions energy: -253.544 where: short stacking energy: -111.804 Base-Backbone interact. energy: 0.084 local terms energy: -114.199904 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -34.784 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: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -368.054763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.054763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.145247 (E_RNA) where: Base-Base interactions energy: -250.772 where: short stacking energy: -111.455 Base-Backbone interact. energy: -0.055 local terms energy: -117.318259 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -33.165 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -362.402051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.402051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.490215 (E_RNA) where: Base-Base interactions energy: -249.473 where: short stacking energy: -108.080 Base-Backbone interact. energy: 0.650 local terms energy: -113.666774 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -31.512 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -359.531371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.531371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.015729 (E_RNA) where: Base-Base interactions energy: -244.989 where: short stacking energy: -103.241 Base-Backbone interact. energy: -0.111 local terms energy: -114.916343 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -30.528 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: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -369.677697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.677697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.784722 (E_RNA) where: Base-Base interactions energy: -250.291 where: short stacking energy: -109.601 Base-Backbone interact. energy: -0.322 local terms energy: -119.172373 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -32.058 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: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -374.965343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.965343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.405212 (E_RNA) where: Base-Base interactions energy: -260.944 where: short stacking energy: -115.809 Base-Backbone interact. energy: -0.872 local terms energy: -113.589057 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -337.858801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.858801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.637885 (E_RNA) where: Base-Base interactions energy: -224.090 where: short stacking energy: -101.733 Base-Backbone interact. energy: 0.023 local terms energy: -114.570892 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -31.242 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -328.140434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.140434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.526022 (E_RNA) where: Base-Base interactions energy: -228.967 where: short stacking energy: -100.728 Base-Backbone interact. energy: -0.031 local terms energy: -99.527603 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -27.231 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: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -395.425170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.425170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.530311 (E_RNA) where: Base-Base interactions energy: -264.579 where: short stacking energy: -115.232 Base-Backbone interact. energy: -0.165 local terms energy: -130.786469 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -35.558 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: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -383.156079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.156079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.475518 (E_RNA) where: Base-Base interactions energy: -265.814 where: short stacking energy: -115.720 Base-Backbone interact. energy: -0.001 local terms energy: -117.660453 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -379.657914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.657914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.158040 (E_RNA) where: Base-Base interactions energy: -248.672 where: short stacking energy: -113.371 Base-Backbone interact. energy: -0.176 local terms energy: -131.310244 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -31.096 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: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -376.129388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.129388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.597329 (E_RNA) where: Base-Base interactions energy: -256.971 where: short stacking energy: -117.187 Base-Backbone interact. energy: -0.622 local terms energy: -119.005140 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -360.974066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.974066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.060994 (E_RNA) where: Base-Base interactions energy: -254.491 where: short stacking energy: -113.010 Base-Backbone interact. energy: -0.106 local terms energy: -106.463470 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -34.817 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -354.623132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.623132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.913828 (E_RNA) where: Base-Base interactions energy: -255.146 where: short stacking energy: -116.747 Base-Backbone interact. energy: -0.405 local terms energy: -99.362429 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -10.074 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -35.013 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: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -349.104137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.104137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.166135 (E_RNA) where: Base-Base interactions energy: -248.547 where: short stacking energy: -110.608 Base-Backbone interact. energy: -0.447 local terms energy: -100.172319 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -30.943 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: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -336.396180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.396180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.956712 (E_RNA) where: Base-Base interactions energy: -231.137 where: short stacking energy: -95.713 Base-Backbone interact. energy: 0.508 local terms energy: -106.327602 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -28.947 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: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -317.552143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.552143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.709882 (E_RNA) where: Base-Base interactions energy: -220.988 where: short stacking energy: -91.271 Base-Backbone interact. energy: -0.338 local terms energy: -96.383265 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -313.328268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.328268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.737126 (E_RNA) where: Base-Base interactions energy: -228.449 where: short stacking energy: -96.337 Base-Backbone interact. energy: -0.146 local terms energy: -85.142146 where: bonds (distance) C4'-P energy: -9.907 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -24.309 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -398.071890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.071890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.094337 (E_RNA) where: Base-Base interactions energy: -269.833 where: short stacking energy: -122.389 Base-Backbone interact. energy: -0.242 local terms energy: -128.018938 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -33.202 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: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -389.522747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.522747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.877042 (E_RNA) where: Base-Base interactions energy: -261.027 where: short stacking energy: -120.452 Base-Backbone interact. energy: -0.016 local terms energy: -128.834166 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -372.921467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.921467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.145662 (E_RNA) where: Base-Base interactions energy: -252.801 where: short stacking energy: -108.225 Base-Backbone interact. energy: 0.465 local terms energy: -120.809838 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -33.970 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -374.715198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.715198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.961312 (E_RNA) where: Base-Base interactions energy: -249.847 where: short stacking energy: -113.385 Base-Backbone interact. energy: -0.609 local terms energy: -124.505175 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -354.501491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.501491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.603491 (E_RNA) where: Base-Base interactions energy: -239.529 where: short stacking energy: -103.028 Base-Backbone interact. energy: -0.058 local terms energy: -115.016441 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -33.722 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -355.627914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.627914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.021410 (E_RNA) where: Base-Base interactions energy: -238.497 where: short stacking energy: -107.971 Base-Backbone interact. energy: -0.413 local terms energy: -117.111475 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -33.673 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: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -353.538074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.538074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.795021 (E_RNA) where: Base-Base interactions energy: -243.627 where: short stacking energy: -113.372 Base-Backbone interact. energy: -0.197 local terms energy: -109.970412 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -29.942 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: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -324.097016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.097016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.233576 (E_RNA) where: Base-Base interactions energy: -236.155 where: short stacking energy: -110.206 Base-Backbone interact. energy: -0.089 local terms energy: -87.989753 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -12.102 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -31.364 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -325.541331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.541331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.735227 (E_RNA) where: Base-Base interactions energy: -223.658 where: short stacking energy: -98.670 Base-Backbone interact. energy: -0.213 local terms energy: -101.863871 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -28.868 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -318.365107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.365107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.483269 (E_RNA) where: Base-Base interactions energy: -215.501 where: short stacking energy: -94.179 Base-Backbone interact. energy: -0.094 local terms energy: -102.888144 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -30.054 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -393.138109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.138109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.179043 (E_RNA) where: Base-Base interactions energy: -263.289 where: short stacking energy: -121.066 Base-Backbone interact. energy: -0.003 local terms energy: -129.887899 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -35.457 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -390.506871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.506871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.539473 (E_RNA) where: Base-Base interactions energy: -269.709 where: short stacking energy: -116.611 Base-Backbone interact. energy: -1.216 local terms energy: -119.614872 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -375.294739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.294739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.484430 (E_RNA) where: Base-Base interactions energy: -253.332 where: short stacking energy: -113.717 Base-Backbone interact. energy: -0.310 local terms energy: -121.842622 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -32.237 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -360.919471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.919471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.374475 (E_RNA) where: Base-Base interactions energy: -246.094 where: short stacking energy: -105.658 Base-Backbone interact. energy: -0.544 local terms energy: -114.736958 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -30.152 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -353.451472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.451472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.495518 (E_RNA) where: Base-Base interactions energy: -244.862 where: short stacking energy: -106.583 Base-Backbone interact. energy: -0.615 local terms energy: -108.018271 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -29.669 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -362.726825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.726825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.358914 (E_RNA) where: Base-Base interactions energy: -246.776 where: short stacking energy: -107.697 Base-Backbone interact. energy: -0.029 local terms energy: -116.553984 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -33.911 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: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -350.914591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.914591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.225380 (E_RNA) where: Base-Base interactions energy: -246.578 where: short stacking energy: -111.083 Base-Backbone interact. energy: -0.228 local terms energy: -104.418747 where: bonds (distance) C4'-P energy: -9.882 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -337.069579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.069579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.170450 (E_RNA) where: Base-Base interactions energy: -237.262 where: short stacking energy: -103.447 Base-Backbone interact. energy: -0.941 local terms energy: -98.967490 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -30.692 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -301.308138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.308138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.320540 (E_RNA) where: Base-Base interactions energy: -202.995 where: short stacking energy: -82.555 Base-Backbone interact. energy: -0.352 local terms energy: -98.973380 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -24.906 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -311.937134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.937134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.770241 (E_RNA) where: Base-Base interactions energy: -219.523 where: short stacking energy: -91.442 Base-Backbone interact. energy: -0.183 local terms energy: -93.063485 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -10.561 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -33.115 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -399.490529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.490529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.542930 (E_RNA) where: Base-Base interactions energy: -272.942 where: short stacking energy: -124.620 Base-Backbone interact. energy: -0.342 local terms energy: -126.259421 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -387.148058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.148058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.239013 (E_RNA) where: Base-Base interactions energy: -256.976 where: short stacking energy: -117.818 Base-Backbone interact. energy: -0.171 local terms energy: -130.092639 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -35.555 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: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -384.667736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.667736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.778202 (E_RNA) where: Base-Base interactions energy: -259.252 where: short stacking energy: -117.555 Base-Backbone interact. energy: -0.001 local terms energy: -125.525002 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -35.642 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: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -367.284089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.284089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.797175 (E_RNA) where: Base-Base interactions energy: -253.831 where: short stacking energy: -105.374 Base-Backbone interact. energy: -0.346 local terms energy: -113.620237 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -359.437796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.437796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.532414 (E_RNA) where: Base-Base interactions energy: -240.785 where: short stacking energy: -110.187 Base-Backbone interact. energy: -0.166 local terms energy: -118.581769 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -30.490 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -355.793599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.793599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.832867 (E_RNA) where: Base-Base interactions energy: -241.994 where: short stacking energy: -101.018 Base-Backbone interact. energy: -0.623 local terms energy: -113.215223 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -28.129 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -354.728750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.728750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.185170 (E_RNA) where: Base-Base interactions energy: -244.393 where: short stacking energy: -108.601 Base-Backbone interact. energy: -0.420 local terms energy: -110.372774 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -35.123 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: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -339.810655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.810655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.056719 (E_RNA) where: Base-Base interactions energy: -229.880 where: short stacking energy: -100.554 Base-Backbone interact. energy: -0.013 local terms energy: -110.163447 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -34.941 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -319.035453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.035453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.196987 (E_RNA) where: Base-Base interactions energy: -209.027 where: short stacking energy: -87.390 Base-Backbone interact. energy: -0.489 local terms energy: -109.680829 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -25.945 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: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -312.857866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.857866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.888375 (E_RNA) where: Base-Base interactions energy: -213.447 where: short stacking energy: -88.858 Base-Backbone interact. energy: -0.093 local terms energy: -100.347958 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -28.694 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -397.696575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.696575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.756729 (E_RNA) where: Base-Base interactions energy: -266.553 where: short stacking energy: -124.525 Base-Backbone interact. energy: -1.223 local terms energy: -129.980907 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -387.552662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.552662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.713837 (E_RNA) where: Base-Base interactions energy: -267.103 where: short stacking energy: -119.023 Base-Backbone interact. energy: -0.002 local terms energy: -120.608815 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -35.292 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: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -391.498472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.498472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.610006 (E_RNA) where: Base-Base interactions energy: -267.791 where: short stacking energy: -122.898 Base-Backbone interact. energy: -0.156 local terms energy: -123.662754 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -36.671 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: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -375.105052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.105052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.228798 (E_RNA) where: Base-Base interactions energy: -264.144 where: short stacking energy: -122.923 Base-Backbone interact. energy: -0.013 local terms energy: -111.072031 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -33.022 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: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -363.620410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.620410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.735385 (E_RNA) where: Base-Base interactions energy: -246.641 where: short stacking energy: -111.318 Base-Backbone interact. energy: 0.614 local terms energy: -117.708144 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -32.337 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: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -349.494222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.494222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.919556 (E_RNA) where: Base-Base interactions energy: -241.310 where: short stacking energy: -105.841 Base-Backbone interact. energy: -0.445 local terms energy: -108.165229 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -34.793 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: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -342.063484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.063484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.424113 (E_RNA) where: Base-Base interactions energy: -230.640 where: short stacking energy: -105.994 Base-Backbone interact. energy: -0.640 local terms energy: -111.144579 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -29.656 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -341.940496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.940496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.986145 (E_RNA) where: Base-Base interactions energy: -243.146 where: short stacking energy: -99.360 Base-Backbone interact. energy: -0.028 local terms energy: -98.812176 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -30.486 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -338.460715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.460715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.766943 (E_RNA) where: Base-Base interactions energy: -221.308 where: short stacking energy: -97.443 Base-Backbone interact. energy: -0.006 local terms energy: -117.453018 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -35.491 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -311.395794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.395794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.648060 (E_RNA) where: Base-Base interactions energy: -213.586 where: short stacking energy: -91.606 Base-Backbone interact. energy: -0.040 local terms energy: -98.021898 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -27.919 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -400.937453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.937453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.266987 (E_RNA) where: Base-Base interactions energy: -264.392 where: short stacking energy: -125.836 Base-Backbone interact. energy: -0.175 local terms energy: -136.700172 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -382.000153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.000153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.141263 (E_RNA) where: Base-Base interactions energy: -255.612 where: short stacking energy: -114.684 Base-Backbone interact. energy: -0.015 local terms energy: -126.513627 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -33.226 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: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -380.216575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.216575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.314484 (E_RNA) where: Base-Base interactions energy: -269.027 where: short stacking energy: -118.576 Base-Backbone interact. energy: 3.922 local terms energy: -115.208983 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -36.470 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: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -357.914576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.914576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.508291 (E_RNA) where: Base-Base interactions energy: -235.282 where: short stacking energy: -103.284 Base-Backbone interact. energy: 1.467 local terms energy: -124.693284 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -358.161964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.161964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.393766 (E_RNA) where: Base-Base interactions energy: -243.339 where: short stacking energy: -103.602 Base-Backbone interact. energy: -0.087 local terms energy: -114.967829 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -30.567 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: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -359.624755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.624755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.908454 (E_RNA) where: Base-Base interactions energy: -245.349 where: short stacking energy: -109.272 Base-Backbone interact. energy: -0.002 local terms energy: -114.558156 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -35.085 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: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -350.592156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.592156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.112646 (E_RNA) where: Base-Base interactions energy: -228.626 where: short stacking energy: -99.523 Base-Backbone interact. energy: 0.036 local terms energy: -122.522698 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -344.337640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.337640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.939523 (E_RNA) where: Base-Base interactions energy: -233.095 where: short stacking energy: -99.748 Base-Backbone interact. energy: -0.006 local terms energy: -111.837878 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -30.640 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: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -325.350470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.350470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.896333 (E_RNA) where: Base-Base interactions energy: -220.904 where: short stacking energy: -102.136 Base-Backbone interact. energy: 0.099 local terms energy: -105.091304 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -25.875 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -313.729782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.729782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.803291 (E_RNA) where: Base-Base interactions energy: -214.354 where: short stacking energy: -87.854 Base-Backbone interact. energy: -0.347 local terms energy: -99.102114 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -11.418 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -30.838 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -397.866729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.866729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.104392 (E_RNA) where: Base-Base interactions energy: -265.580 where: short stacking energy: -121.958 Base-Backbone interact. energy: -0.403 local terms energy: -132.122265 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -383.724725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.724725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.097484 (E_RNA) where: Base-Base interactions energy: -253.030 where: short stacking energy: -121.765 Base-Backbone interact. energy: -0.777 local terms energy: -130.291083 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -369.470537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.470537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.743402 (E_RNA) where: Base-Base interactions energy: -246.147 where: short stacking energy: -109.607 Base-Backbone interact. energy: -0.500 local terms energy: -123.096907 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -34.696 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -380.570236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.570236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.822235 (E_RNA) where: Base-Base interactions energy: -261.204 where: short stacking energy: -124.160 Base-Backbone interact. energy: -0.008 local terms energy: -119.610180 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -360.730791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.730791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.907453 (E_RNA) where: Base-Base interactions energy: -241.647 where: short stacking energy: -109.558 Base-Backbone interact. energy: -0.436 local terms energy: -118.824622 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -34.647 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -344.925907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.925907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.251564 (E_RNA) where: Base-Base interactions energy: -234.226 where: short stacking energy: -107.318 Base-Backbone interact. energy: -0.010 local terms energy: -111.015731 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -31.721 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -364.265518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.265518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.660438 (E_RNA) where: Base-Base interactions energy: -239.557 where: short stacking energy: -104.004 Base-Backbone interact. energy: -0.565 local terms energy: -124.538636 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -34.664 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -337.014178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.014178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.268059 (E_RNA) where: Base-Base interactions energy: -234.502 where: short stacking energy: -101.171 Base-Backbone interact. energy: -0.330 local terms energy: -102.436892 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -28.082 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -327.250818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.250818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.582368 (E_RNA) where: Base-Base interactions energy: -220.019 where: short stacking energy: -99.989 Base-Backbone interact. energy: -0.014 local terms energy: -107.549148 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -31.756 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -319.679179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.679179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.547604 (E_RNA) where: Base-Base interactions energy: -218.155 where: short stacking energy: -92.469 Base-Backbone interact. energy: -0.215 local terms energy: -102.177604 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -29.498 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -386.527727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.527727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.609625 (E_RNA) where: Base-Base interactions energy: -265.767 where: short stacking energy: -119.450 Base-Backbone interact. energy: -0.089 local terms energy: -120.753030 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -34.613 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: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -381.962852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.962852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.993782 (E_RNA) where: Base-Base interactions energy: -256.465 where: short stacking energy: -117.836 Base-Backbone interact. energy: -0.030 local terms energy: -125.498738 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -373.454861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.454861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.675182 (E_RNA) where: Base-Base interactions energy: -258.190 where: short stacking energy: -117.870 Base-Backbone interact. energy: -0.020 local terms energy: -115.465274 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -30.204 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: 285 Temperature: 1.050000 Total energy: -379.013677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.013677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.046149 (E_RNA) where: Base-Base interactions energy: -257.095 where: short stacking energy: -117.945 Base-Backbone interact. energy: -0.096 local terms energy: -121.855049 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -29.358 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: 285 Temperature: 1.100000 Total energy: -364.390105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.390105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.626437 (E_RNA) where: Base-Base interactions energy: -248.367 where: short stacking energy: -108.129 Base-Backbone interact. energy: -0.076 local terms energy: -116.183407 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -35.275 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: 285 Temperature: 1.150000 Total energy: -361.238053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.238053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.405838 (E_RNA) where: Base-Base interactions energy: -250.084 where: short stacking energy: -117.254 Base-Backbone interact. energy: -0.008 local terms energy: -111.313834 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -34.180 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -341.092020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.092020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.157655 (E_RNA) where: Base-Base interactions energy: -237.979 where: short stacking energy: -101.184 Base-Backbone interact. energy: -0.138 local terms energy: -103.039941 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -30.043 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -335.858407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.858407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.056964 (E_RNA) where: Base-Base interactions energy: -237.049 where: short stacking energy: -103.870 Base-Backbone interact. energy: -0.128 local terms energy: -98.880214 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -31.571 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: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -336.813118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.813118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.275001 (E_RNA) where: Base-Base interactions energy: -235.007 where: short stacking energy: -106.884 Base-Backbone interact. energy: -0.101 local terms energy: -102.167000 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -11.888 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -31.694 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -319.397793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.397793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.977592 (E_RNA) where: Base-Base interactions energy: -219.610 where: short stacking energy: -94.674 Base-Backbone interact. energy: 0.557 local terms energy: -100.925060 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -13.245 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -26.033 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -392.900802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.900802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.132807 (E_RNA) where: Base-Base interactions energy: -270.764 where: short stacking energy: -128.926 Base-Backbone interact. energy: -1.299 local terms energy: -121.069167 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -374.148988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.148988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.313189 (E_RNA) where: Base-Base interactions energy: -252.767 where: short stacking energy: -117.743 Base-Backbone interact. energy: 2.921 local terms energy: -124.466860 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -36.587 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: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -379.827735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.827735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.827735 (E_RNA) where: Base-Base interactions energy: -255.092 where: short stacking energy: -110.999 Base-Backbone interact. energy: -0.002 local terms energy: -124.733317 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -34.710 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: 286 Temperature: 1.050000 Total energy: -368.326125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.326125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.351161 (E_RNA) where: Base-Base interactions energy: -251.817 where: short stacking energy: -106.020 Base-Backbone interact. energy: -0.745 local terms energy: -115.789115 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -33.002 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -369.182783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.182783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.378006 (E_RNA) where: Base-Base interactions energy: -253.089 where: short stacking energy: -108.562 Base-Backbone interact. energy: -0.436 local terms energy: -115.853162 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -34.724 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -347.059344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.059344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.512386 (E_RNA) where: Base-Base interactions energy: -235.639 where: short stacking energy: -112.855 Base-Backbone interact. energy: -0.001 local terms energy: -111.872813 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -31.277 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -358.850083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.850083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.217228 (E_RNA) where: Base-Base interactions energy: -243.410 where: short stacking energy: -108.052 Base-Backbone interact. energy: -0.000 local terms energy: -115.806678 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -33.231 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: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -343.380717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.380717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.844531 (E_RNA) where: Base-Base interactions energy: -224.570 where: short stacking energy: -92.279 Base-Backbone interact. energy: -0.020 local terms energy: -119.254651 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -30.526 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: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -336.635180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.635180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.927570 (E_RNA) where: Base-Base interactions energy: -233.862 where: short stacking energy: -96.574 Base-Backbone interact. energy: -0.002 local terms energy: -103.064095 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -30.499 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: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -328.822038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.822038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.920061 (E_RNA) where: Base-Base interactions energy: -224.108 where: short stacking energy: -102.390 Base-Backbone interact. energy: -0.434 local terms energy: -104.377623 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -390.520055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.520055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.714488 (E_RNA) where: Base-Base interactions energy: -256.521 where: short stacking energy: -115.441 Base-Backbone interact. energy: -0.027 local terms energy: -134.166433 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -39.145 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: 287 Temperature: 0.950000 Total energy: -386.672174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.672174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.762655 (E_RNA) where: Base-Base interactions energy: -258.432 where: short stacking energy: -111.467 Base-Backbone interact. energy: -0.585 local terms energy: -127.745168 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -36.426 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: 10 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -364.194154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.194154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.823236 (E_RNA) where: Base-Base interactions energy: -245.067 where: short stacking energy: -106.398 Base-Backbone interact. energy: -0.005 local terms energy: -119.751189 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -34.456 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: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -374.578710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.578710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.730703 (E_RNA) where: Base-Base interactions energy: -249.917 where: short stacking energy: -110.729 Base-Backbone interact. energy: -0.005 local terms energy: -124.808810 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -359.696907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.696907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.715613 (E_RNA) where: Base-Base interactions energy: -242.993 where: short stacking energy: -110.993 Base-Backbone interact. energy: -0.060 local terms energy: -116.662733 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -35.059 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -360.289326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.289326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.416542 (E_RNA) where: Base-Base interactions energy: -241.253 where: short stacking energy: -114.503 Base-Backbone interact. energy: 1.957 local terms energy: -121.120363 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -36.550 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: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -341.461934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.461934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.609644 (E_RNA) where: Base-Base interactions energy: -232.933 where: short stacking energy: -101.981 Base-Backbone interact. energy: -0.048 local terms energy: -108.628641 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -12.857 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -37.400 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: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -323.529345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.529345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.724275 (E_RNA) where: Base-Base interactions energy: -218.364 where: short stacking energy: -88.809 Base-Backbone interact. energy: -0.037 local terms energy: -105.322881 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -25.201 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -314.141203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.141203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.769636 (E_RNA) where: Base-Base interactions energy: -224.315 where: short stacking energy: -95.197 Base-Backbone interact. energy: -0.902 local terms energy: -89.552234 where: bonds (distance) C4'-P energy: -10.875 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -25.951 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: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -319.751436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.751436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.884686 (E_RNA) where: Base-Base interactions energy: -228.083 where: short stacking energy: -96.402 Base-Backbone interact. energy: -0.600 local terms energy: -91.201949 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -27.155 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -403.532916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.532916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.725216 (E_RNA) where: Base-Base interactions energy: -277.559 where: short stacking energy: -121.890 Base-Backbone interact. energy: -0.001 local terms energy: -126.165134 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -33.224 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: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -379.559897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.559897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.781582 (E_RNA) where: Base-Base interactions energy: -259.164 where: short stacking energy: -122.034 Base-Backbone interact. energy: -0.826 local terms energy: -119.791140 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -389.613930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.613930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.843508 (E_RNA) where: Base-Base interactions energy: -260.399 where: short stacking energy: -108.252 Base-Backbone interact. energy: -0.053 local terms energy: -129.391032 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -34.771 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: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -378.374628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.374628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.393625 (E_RNA) where: Base-Base interactions energy: -252.965 where: short stacking energy: -117.560 Base-Backbone interact. energy: -0.001 local terms energy: -125.427510 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -32.702 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: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -361.605612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.605612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.676411 (E_RNA) where: Base-Base interactions energy: -241.687 where: short stacking energy: -110.141 Base-Backbone interact. energy: -0.066 local terms energy: -119.923155 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -32.104 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: 288 Temperature: 1.150000 Total energy: -365.036760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.036760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.084969 (E_RNA) where: Base-Base interactions energy: -255.769 where: short stacking energy: -108.105 Base-Backbone interact. energy: -0.569 local terms energy: -108.747047 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -30.167 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: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -350.485645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.485645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.620066 (E_RNA) where: Base-Base interactions energy: -241.484 where: short stacking energy: -104.236 Base-Backbone interact. energy: -0.236 local terms energy: -108.900117 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -31.476 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -343.520045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.520045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.853426 (E_RNA) where: Base-Base interactions energy: -238.300 where: short stacking energy: -111.312 Base-Backbone interact. energy: -0.009 local terms energy: -105.544249 where: bonds (distance) C4'-P energy: -9.673 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -31.014 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -341.584923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.584923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.000970 (E_RNA) where: Base-Base interactions energy: -228.347 where: short stacking energy: -97.656 Base-Backbone interact. energy: -0.848 local terms energy: -112.805606 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -27.838 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: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -281.644487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.644487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.935694 (E_RNA) where: Base-Base interactions energy: -190.942 where: short stacking energy: -82.549 Base-Backbone interact. energy: -0.225 local terms energy: -91.769033 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -23.897 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -394.854982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.854982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.885029 (E_RNA) where: Base-Base interactions energy: -271.791 where: short stacking energy: -115.726 Base-Backbone interact. energy: -0.697 local terms energy: -122.397351 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -32.218 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: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -391.402749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.402749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.540742 (E_RNA) where: Base-Base interactions energy: -272.279 where: short stacking energy: -116.776 Base-Backbone interact. energy: -0.001 local terms energy: -119.261411 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -35.137 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: 289 Temperature: 1.000000 Total energy: -393.410207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.410207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.722079 (E_RNA) where: Base-Base interactions energy: -258.122 where: short stacking energy: -117.628 Base-Backbone interact. energy: 0.067 local terms energy: -135.667594 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -40.266 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: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -360.857730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.857730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.417529 (E_RNA) where: Base-Base interactions energy: -249.880 where: short stacking energy: -102.231 Base-Backbone interact. energy: -0.559 local terms energy: -110.977636 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -365.222219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.222219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.277815 (E_RNA) where: Base-Base interactions energy: -235.975 where: short stacking energy: -109.552 Base-Backbone interact. energy: -0.492 local terms energy: -128.811347 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -31.066 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -352.487443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.487443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.628003 (E_RNA) where: Base-Base interactions energy: -244.410 where: short stacking energy: -110.196 Base-Backbone interact. energy: -0.294 local terms energy: -107.923969 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -34.381 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: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -349.930926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.930926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.133466 (E_RNA) where: Base-Base interactions energy: -243.481 where: short stacking energy: -112.160 Base-Backbone interact. energy: 1.859 local terms energy: -108.511097 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -35.303 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: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -366.644755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.644755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.710766 (E_RNA) where: Base-Base interactions energy: -248.547 where: short stacking energy: -117.743 Base-Backbone interact. energy: -0.291 local terms energy: -117.872134 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -35.868 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -332.315287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.315287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.436140 (E_RNA) where: Base-Base interactions energy: -228.656 where: short stacking energy: -94.067 Base-Backbone interact. energy: -0.021 local terms energy: -103.758447 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -26.978 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: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -308.478887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.478887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.931852 (E_RNA) where: Base-Base interactions energy: -205.684 where: short stacking energy: -93.156 Base-Backbone interact. energy: -0.094 local terms energy: -103.152931 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -397.317371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.317371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.392380 (E_RNA) where: Base-Base interactions energy: -276.097 where: short stacking energy: -123.252 Base-Backbone interact. energy: -0.672 local terms energy: -120.623585 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -31.819 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -387.633935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.633935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.766239 (E_RNA) where: Base-Base interactions energy: -262.907 where: short stacking energy: -116.001 Base-Backbone interact. energy: -0.719 local terms energy: -124.140651 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -35.711 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: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -376.195469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.195469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.411625 (E_RNA) where: Base-Base interactions energy: -253.183 where: short stacking energy: -111.177 Base-Backbone interact. energy: -0.279 local terms energy: -122.949230 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -34.313 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: 290 Temperature: 1.050000 Total energy: -377.802916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.802916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.094556 (E_RNA) where: Base-Base interactions energy: -264.805 where: short stacking energy: -120.950 Base-Backbone interact. energy: -0.023 local terms energy: -113.266346 where: bonds (distance) C4'-P energy: -11.196 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -37.538 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: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -368.244887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.244887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.431058 (E_RNA) where: Base-Base interactions energy: -258.444 where: short stacking energy: -113.074 Base-Backbone interact. energy: -0.437 local terms energy: -109.550333 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -31.284 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: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -354.457871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.457871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.728568 (E_RNA) where: Base-Base interactions energy: -248.811 where: short stacking energy: -114.241 Base-Backbone interact. energy: -0.001 local terms energy: -105.916222 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -362.738223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.738223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.281513 (E_RNA) where: Base-Base interactions energy: -245.607 where: short stacking energy: -107.761 Base-Backbone interact. energy: -0.047 local terms energy: -117.626803 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -35.252 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: 290 Temperature: 1.250000 Total energy: -334.154006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.154006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.412503 (E_RNA) where: Base-Base interactions energy: -227.819 where: short stacking energy: -96.749 Base-Backbone interact. energy: -0.010 local terms energy: -106.583196 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -33.586 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: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -328.898273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.898273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.335821 (E_RNA) where: Base-Base interactions energy: -227.960 where: short stacking energy: -97.151 Base-Backbone interact. energy: -0.276 local terms energy: -101.099247 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -28.361 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: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -312.507006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.507006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.013801 (E_RNA) where: Base-Base interactions energy: -213.137 where: short stacking energy: -89.114 Base-Backbone interact. energy: -0.102 local terms energy: -99.774156 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -30.491 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -395.511183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.511183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.657244 (E_RNA) where: Base-Base interactions energy: -270.940 where: short stacking energy: -115.850 Base-Backbone interact. energy: 0.272 local terms energy: -124.989683 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -34.483 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: 291 Temperature: 0.950000 Total energy: -393.605031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.605031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.645221 (E_RNA) where: Base-Base interactions energy: -263.367 where: short stacking energy: -118.153 Base-Backbone interact. energy: -0.274 local terms energy: -130.004345 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -36.466 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: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -381.988803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.988803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.023951 (E_RNA) where: Base-Base interactions energy: -259.132 where: short stacking energy: -115.343 Base-Backbone interact. energy: -1.042 local terms energy: -121.849990 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -370.769890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.769890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.998844 (E_RNA) where: Base-Base interactions energy: -258.533 where: short stacking energy: -115.526 Base-Backbone interact. energy: -1.371 local terms energy: -111.094897 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -35.915 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: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -371.420637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.420637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.476179 (E_RNA) where: Base-Base interactions energy: -255.001 where: short stacking energy: -115.208 Base-Backbone interact. energy: -0.237 local terms energy: -116.238034 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -32.660 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -357.848715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.848715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.957560 (E_RNA) where: Base-Base interactions energy: -252.600 where: short stacking energy: -109.639 Base-Backbone interact. energy: -0.108 local terms energy: -105.249518 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -32.730 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: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -343.920972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.920972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.078677 (E_RNA) where: Base-Base interactions energy: -229.155 where: short stacking energy: -102.251 Base-Backbone interact. energy: -0.176 local terms energy: -114.747954 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -31.961 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: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -344.464742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.464742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.814321 (E_RNA) where: Base-Base interactions energy: -240.370 where: short stacking energy: -101.573 Base-Backbone interact. energy: -0.012 local terms energy: -104.432916 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -13.292 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -33.304 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: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -331.565279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.565279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.915351 (E_RNA) where: Base-Base interactions energy: -221.715 where: short stacking energy: -94.176 Base-Backbone interact. energy: -0.055 local terms energy: -110.145624 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -28.782 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: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -309.069848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.069848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.285397 (E_RNA) where: Base-Base interactions energy: -223.151 where: short stacking energy: -100.753 Base-Backbone interact. energy: -0.654 local terms energy: -85.480762 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -10.733 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -26.256 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: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -390.994549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.994549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.065656 (E_RNA) where: Base-Base interactions energy: -261.141 where: short stacking energy: -112.317 Base-Backbone interact. energy: -0.586 local terms energy: -129.338886 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -34.827 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -383.811865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.811865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.220924 (E_RNA) where: Base-Base interactions energy: -260.457 where: short stacking energy: -115.894 Base-Backbone interact. energy: -0.004 local terms energy: -123.759996 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -34.659 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -384.068593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.068593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.212749 (E_RNA) where: Base-Base interactions energy: -266.655 where: short stacking energy: -123.258 Base-Backbone interact. energy: -0.039 local terms energy: -117.519651 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -33.206 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: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -372.791488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.791488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.114889 (E_RNA) where: Base-Base interactions energy: -252.494 where: short stacking energy: -115.671 Base-Backbone interact. energy: 0.455 local terms energy: -121.075559 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -356.144176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.144176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.315536 (E_RNA) where: Base-Base interactions energy: -241.387 where: short stacking energy: -103.969 Base-Backbone interact. energy: -1.727 local terms energy: -113.201257 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -33.460 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: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -359.211478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.211478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.446378 (E_RNA) where: Base-Base interactions energy: -244.602 where: short stacking energy: -108.681 Base-Backbone interact. energy: -0.006 local terms energy: -114.837476 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -32.547 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: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -340.630900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.630900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.803140 (E_RNA) where: Base-Base interactions energy: -226.402 where: short stacking energy: -92.885 Base-Backbone interact. energy: -0.690 local terms energy: -113.711557 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -29.580 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -333.579620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.579620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.933718 (E_RNA) where: Base-Base interactions energy: -224.364 where: short stacking energy: -93.742 Base-Backbone interact. energy: -0.002 local terms energy: -109.567730 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -344.459316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.459316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.710266 (E_RNA) where: Base-Base interactions energy: -236.168 where: short stacking energy: -101.077 Base-Backbone interact. energy: -0.424 local terms energy: -108.117870 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -31.079 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -302.020459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.020459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.109832 (E_RNA) where: Base-Base interactions energy: -207.549 where: short stacking energy: -83.617 Base-Backbone interact. energy: -0.084 local terms energy: -94.477219 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -24.150 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: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -391.298339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.298339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.460917 (E_RNA) where: Base-Base interactions energy: -267.585 where: short stacking energy: -116.382 Base-Backbone interact. energy: -0.096 local terms energy: -123.779842 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -391.236944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.236944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.280409 (E_RNA) where: Base-Base interactions energy: -262.672 where: short stacking energy: -117.574 Base-Backbone interact. energy: -0.054 local terms energy: -128.554248 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -37.238 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: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -370.680715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.680715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.000321 (E_RNA) where: Base-Base interactions energy: -250.144 where: short stacking energy: -111.795 Base-Backbone interact. energy: -0.230 local terms energy: -120.626986 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -34.449 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -379.106571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.106571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.217251 (E_RNA) where: Base-Base interactions energy: -257.806 where: short stacking energy: -114.268 Base-Backbone interact. energy: -0.167 local terms energy: -121.244058 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -35.296 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -360.924107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.924107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.575239 (E_RNA) where: Base-Base interactions energy: -240.977 where: short stacking energy: -106.394 Base-Backbone interact. energy: -0.003 local terms energy: -120.595433 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -34.413 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: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -361.013810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.013810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.425306 (E_RNA) where: Base-Base interactions energy: -246.010 where: short stacking energy: -108.671 Base-Backbone interact. energy: -0.651 local terms energy: -114.763502 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -352.010692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.010692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.218966 (E_RNA) where: Base-Base interactions energy: -232.604 where: short stacking energy: -109.767 Base-Backbone interact. energy: -0.073 local terms energy: -119.542055 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -35.215 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -333.770252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.770252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.182510 (E_RNA) where: Base-Base interactions energy: -228.566 where: short stacking energy: -100.730 Base-Backbone interact. energy: -0.625 local terms energy: -104.992050 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -336.760324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.760324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.971608 (E_RNA) where: Base-Base interactions energy: -234.993 where: short stacking energy: -94.646 Base-Backbone interact. energy: -0.249 local terms energy: -101.729483 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -30.203 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -319.876607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.876607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.947622 (E_RNA) where: Base-Base interactions energy: -222.744 where: short stacking energy: -89.640 Base-Backbone interact. energy: -0.091 local terms energy: -97.113005 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -27.371 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -395.283723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.283723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.283723 (E_RNA) where: Base-Base interactions energy: -269.403 where: short stacking energy: -120.882 Base-Backbone interact. energy: -0.093 local terms energy: -125.787486 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -38.016 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: 294 Temperature: 0.950000 Total energy: -385.180612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.180612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.273210 (E_RNA) where: Base-Base interactions energy: -270.658 where: short stacking energy: -118.684 Base-Backbone interact. energy: -0.358 local terms energy: -114.256948 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -35.917 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -377.854610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.854610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.077288 (E_RNA) where: Base-Base interactions energy: -264.100 where: short stacking energy: -111.829 Base-Backbone interact. energy: -0.133 local terms energy: -113.844752 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -30.119 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -375.439358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.439358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.614638 (E_RNA) where: Base-Base interactions energy: -250.216 where: short stacking energy: -116.555 Base-Backbone interact. energy: -0.718 local terms energy: -124.681104 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -367.141482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.141482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.506112 (E_RNA) where: Base-Base interactions energy: -250.161 where: short stacking energy: -114.599 Base-Backbone interact. energy: -0.001 local terms energy: -117.344017 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -33.718 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -352.326468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.326468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.505826 (E_RNA) where: Base-Base interactions energy: -239.241 where: short stacking energy: -108.805 Base-Backbone interact. energy: -0.034 local terms energy: -113.231464 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -36.191 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: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -344.686587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.686587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.192162 (E_RNA) where: Base-Base interactions energy: -225.874 where: short stacking energy: -93.258 Base-Backbone interact. energy: -0.561 local terms energy: -118.757087 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -32.015 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -339.984297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.984297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.168226 (E_RNA) where: Base-Base interactions energy: -234.532 where: short stacking energy: -99.406 Base-Backbone interact. energy: -0.001 local terms energy: -105.635885 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -31.503 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -330.373101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.373101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.693760 (E_RNA) where: Base-Base interactions energy: -227.230 where: short stacking energy: -98.500 Base-Backbone interact. energy: -0.703 local terms energy: -102.760832 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -26.469 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -326.668912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.668912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.073926 (E_RNA) where: Base-Base interactions energy: -219.521 where: short stacking energy: -89.603 Base-Backbone interact. energy: -0.004 local terms energy: -107.548228 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -28.669 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: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -395.077472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.077472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.384599 (E_RNA) where: Base-Base interactions energy: -265.700 where: short stacking energy: -119.934 Base-Backbone interact. energy: -0.043 local terms energy: -129.641086 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -390.741997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.741997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.999769 (E_RNA) where: Base-Base interactions energy: -256.045 where: short stacking energy: -118.973 Base-Backbone interact. energy: -2.750 local terms energy: -132.205533 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -37.810 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: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -392.447590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.447590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.705860 (E_RNA) where: Base-Base interactions energy: -262.542 where: short stacking energy: -125.020 Base-Backbone interact. energy: -0.028 local terms energy: -130.135751 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -362.470665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.470665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.648994 (E_RNA) where: Base-Base interactions energy: -245.147 where: short stacking energy: -111.937 Base-Backbone interact. energy: -0.003 local terms energy: -117.498960 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -33.896 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: 295 Temperature: 1.100000 Total energy: -367.299430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.299430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.386892 (E_RNA) where: Base-Base interactions energy: -254.588 where: short stacking energy: -111.067 Base-Backbone interact. energy: -0.008 local terms energy: -112.791647 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -35.869 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -363.271604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.271604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.601011 (E_RNA) where: Base-Base interactions energy: -253.818 where: short stacking energy: -117.367 Base-Backbone interact. energy: -0.421 local terms energy: -109.362554 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -31.859 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -345.090738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.090738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.128242 (E_RNA) where: Base-Base interactions energy: -242.615 where: short stacking energy: -110.822 Base-Backbone interact. energy: -0.019 local terms energy: -102.494884 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -33.077 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: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -340.192652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.192652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.450929 (E_RNA) where: Base-Base interactions energy: -238.326 where: short stacking energy: -101.699 Base-Backbone interact. energy: 2.109 local terms energy: -104.234143 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -28.528 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: 295 Temperature: 1.300000 Total energy: -326.516678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.516678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.552807 (E_RNA) where: Base-Base interactions energy: -220.267 where: short stacking energy: -96.843 Base-Backbone interact. energy: 0.203 local terms energy: -106.489106 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -28.088 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -313.564302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.564302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.933217 (E_RNA) where: Base-Base interactions energy: -215.202 where: short stacking energy: -93.093 Base-Backbone interact. energy: -0.127 local terms energy: -98.604007 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -29.377 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: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -393.751658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.751658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.120092 (E_RNA) where: Base-Base interactions energy: -265.436 where: short stacking energy: -120.734 Base-Backbone interact. energy: -0.032 local terms energy: -128.652013 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -388.165219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.165219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.443442 (E_RNA) where: Base-Base interactions energy: -265.070 where: short stacking energy: -120.660 Base-Backbone interact. energy: -0.000 local terms energy: -123.372941 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -35.984 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: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -379.045781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.045781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.159737 (E_RNA) where: Base-Base interactions energy: -261.539 where: short stacking energy: -114.764 Base-Backbone interact. energy: 0.103 local terms energy: -117.724244 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -33.602 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: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -367.707940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.707940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.767367 (E_RNA) where: Base-Base interactions energy: -243.938 where: short stacking energy: -102.384 Base-Backbone interact. energy: -0.692 local terms energy: -123.137513 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -375.992854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.992854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.258901 (E_RNA) where: Base-Base interactions energy: -255.332 where: short stacking energy: -117.252 Base-Backbone interact. energy: -1.865 local terms energy: -119.061826 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -35.986 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -353.419138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.419138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.894359 (E_RNA) where: Base-Base interactions energy: -244.008 where: short stacking energy: -113.818 Base-Backbone interact. energy: -0.072 local terms energy: -109.814628 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -28.802 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -349.980103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.980103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.990283 (E_RNA) where: Base-Base interactions energy: -239.143 where: short stacking energy: -108.642 Base-Backbone interact. energy: -0.152 local terms energy: -110.695250 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -31.626 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: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -344.070135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.070135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.303886 (E_RNA) where: Base-Base interactions energy: -235.985 where: short stacking energy: -106.747 Base-Backbone interact. energy: -0.002 local terms energy: -108.317351 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -30.814 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -333.853325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.853325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.928416 (E_RNA) where: Base-Base interactions energy: -229.402 where: short stacking energy: -104.773 Base-Backbone interact. energy: 0.038 local terms energy: -104.564185 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -26.419 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: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -326.687459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.687459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.359979 (E_RNA) where: Base-Base interactions energy: -208.596 where: short stacking energy: -93.836 Base-Backbone interact. energy: -0.704 local terms energy: -118.060639 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -32.142 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -393.370714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.370714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.764892 (E_RNA) where: Base-Base interactions energy: -269.328 where: short stacking energy: -123.505 Base-Backbone interact. energy: -0.013 local terms energy: -124.423163 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -39.236 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: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -388.593553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.593553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.737557 (E_RNA) where: Base-Base interactions energy: -257.120 where: short stacking energy: -118.330 Base-Backbone interact. energy: 0.489 local terms energy: -132.106858 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -39.348 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: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -378.072011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.072011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.108012 (E_RNA) where: Base-Base interactions energy: -255.101 where: short stacking energy: -113.986 Base-Backbone interact. energy: -0.464 local terms energy: -122.542957 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -380.427786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.427786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.478333 (E_RNA) where: Base-Base interactions energy: -259.744 where: short stacking energy: -121.037 Base-Backbone interact. energy: -0.070 local terms energy: -120.663593 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -34.899 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: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -366.383764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.383764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.701199 (E_RNA) where: Base-Base interactions energy: -253.582 where: short stacking energy: -108.180 Base-Backbone interact. energy: -0.874 local terms energy: -112.245208 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -36.254 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: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -360.379957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.379957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.606997 (E_RNA) where: Base-Base interactions energy: -248.263 where: short stacking energy: -115.750 Base-Backbone interact. energy: -0.385 local terms energy: -111.959547 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -35.874 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: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -358.144824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.144824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.186797 (E_RNA) where: Base-Base interactions energy: -257.153 where: short stacking energy: -106.566 Base-Backbone interact. energy: -0.304 local terms energy: -100.729736 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -34.591 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: 297 Temperature: 1.250000 Total energy: -335.128419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.128419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.231275 (E_RNA) where: Base-Base interactions energy: -230.054 where: short stacking energy: -101.272 Base-Backbone interact. energy: 1.542 local terms energy: -106.718952 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -31.164 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: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -317.275487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.275487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.324358 (E_RNA) where: Base-Base interactions energy: -226.148 where: short stacking energy: -90.831 Base-Backbone interact. energy: -0.846 local terms energy: -90.330303 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -8.985 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -24.922 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: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -344.297098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.297098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.689515 (E_RNA) where: Base-Base interactions energy: -234.490 where: short stacking energy: -104.732 Base-Backbone interact. energy: -0.380 local terms energy: -109.819413 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -31.339 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -390.701503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.701503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.770717 (E_RNA) where: Base-Base interactions energy: -268.593 where: short stacking energy: -122.757 Base-Backbone interact. energy: -0.422 local terms energy: -121.755147 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -386.038816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.038816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.168811 (E_RNA) where: Base-Base interactions energy: -255.823 where: short stacking energy: -114.828 Base-Backbone interact. energy: -0.007 local terms energy: -130.339409 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -35.180 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: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -380.145172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.145172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.297993 (E_RNA) where: Base-Base interactions energy: -265.328 where: short stacking energy: -116.156 Base-Backbone interact. energy: 0.905 local terms energy: -115.874265 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -36.702 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: 298 Temperature: 1.050000 Total energy: -378.927488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.927488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.159423 (E_RNA) where: Base-Base interactions energy: -255.506 where: short stacking energy: -115.480 Base-Backbone interact. energy: -0.691 local terms energy: -122.962618 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -368.821704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.821704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.195179 (E_RNA) where: Base-Base interactions energy: -252.664 where: short stacking energy: -116.666 Base-Backbone interact. energy: -0.002 local terms energy: -116.529391 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -36.405 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: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -358.189498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.189498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.577508 (E_RNA) where: Base-Base interactions energy: -246.822 where: short stacking energy: -118.459 Base-Backbone interact. energy: -0.622 local terms energy: -111.133568 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -33.038 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -343.740881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.740881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.858673 (E_RNA) where: Base-Base interactions energy: -247.061 where: short stacking energy: -110.416 Base-Backbone interact. energy: -0.484 local terms energy: -96.314010 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -318.189938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.189938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.815869 (E_RNA) where: Base-Base interactions energy: -207.647 where: short stacking energy: -93.076 Base-Backbone interact. energy: -0.002 local terms energy: -111.166684 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -29.247 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -330.507502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.507502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.309859 (E_RNA) where: Base-Base interactions energy: -222.150 where: short stacking energy: -103.952 Base-Backbone interact. energy: -0.012 local terms energy: -109.148057 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -29.393 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -321.948584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.948584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.833661 (E_RNA) where: Base-Base interactions energy: -227.741 where: short stacking energy: -101.649 Base-Backbone interact. energy: 0.722 local terms energy: -95.813998 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -32.263 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -389.700260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.700260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.100989 (E_RNA) where: Base-Base interactions energy: -271.009 where: short stacking energy: -118.352 Base-Backbone interact. energy: -0.001 local terms energy: -119.091010 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -390.335398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.335398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.388435 (E_RNA) where: Base-Base interactions energy: -267.131 where: short stacking energy: -126.306 Base-Backbone interact. energy: -0.002 local terms energy: -123.256111 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -35.931 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: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -389.663898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.663898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.690492 (E_RNA) where: Base-Base interactions energy: -262.510 where: short stacking energy: -116.598 Base-Backbone interact. energy: -0.000 local terms energy: -127.180028 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -35.546 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: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -367.929454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.929454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.146487 (E_RNA) where: Base-Base interactions energy: -263.320 where: short stacking energy: -110.781 Base-Backbone interact. energy: -0.123 local terms energy: -104.703752 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -34.015 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: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -378.128517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.128517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.250714 (E_RNA) where: Base-Base interactions energy: -261.662 where: short stacking energy: -118.915 Base-Backbone interact. energy: 0.012 local terms energy: -116.601407 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -35.700 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -361.614118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.614118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.832780 (E_RNA) where: Base-Base interactions energy: -254.398 where: short stacking energy: -110.527 Base-Backbone interact. energy: -0.083 local terms energy: -107.352333 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -30.557 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -341.681011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.681011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.743758 (E_RNA) where: Base-Base interactions energy: -233.398 where: short stacking energy: -101.854 Base-Backbone interact. energy: -0.929 local terms energy: -107.416916 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -31.927 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: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -342.588873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.588873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.742827 (E_RNA) where: Base-Base interactions energy: -234.318 where: short stacking energy: -96.443 Base-Backbone interact. energy: -0.132 local terms energy: -108.292796 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -31.029 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -336.250141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.250141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.644553 (E_RNA) where: Base-Base interactions energy: -226.246 where: short stacking energy: -97.699 Base-Backbone interact. energy: -1.448 local terms energy: -108.949808 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -30.866 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: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -301.168811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.168811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.140881 (E_RNA) where: Base-Base interactions energy: -203.792 where: short stacking energy: -77.292 Base-Backbone interact. energy: -0.304 local terms energy: -98.045286 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -26.125 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: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -401.003132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.003132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.726211 (E_RNA) where: Base-Base interactions energy: -273.122 where: short stacking energy: -120.389 Base-Backbone interact. energy: -0.016 local terms energy: -128.588611 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -37.353 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: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -386.307570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.307570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.459977 (E_RNA) where: Base-Base interactions energy: -263.304 where: short stacking energy: -111.876 Base-Backbone interact. energy: -0.013 local terms energy: -123.143106 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -377.183214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.183214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.259999 (E_RNA) where: Base-Base interactions energy: -261.469 where: short stacking energy: -110.347 Base-Backbone interact. energy: -0.151 local terms energy: -115.640080 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -32.110 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: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -372.190512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.190512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.246823 (E_RNA) where: Base-Base interactions energy: -250.534 where: short stacking energy: -117.602 Base-Backbone interact. energy: -0.843 local terms energy: -120.870060 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -370.426231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.426231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.655892 (E_RNA) where: Base-Base interactions energy: -249.759 where: short stacking energy: -116.885 Base-Backbone interact. energy: -0.002 local terms energy: -120.895453 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -33.441 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: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -346.068860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.068860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.558364 (E_RNA) where: Base-Base interactions energy: -244.887 where: short stacking energy: -112.633 Base-Backbone interact. energy: -0.251 local terms energy: -101.421149 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -30.560 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: 300 Temperature: 1.200000 Total energy: -356.967885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.967885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.136756 (E_RNA) where: Base-Base interactions energy: -245.001 where: short stacking energy: -107.554 Base-Backbone interact. energy: -0.109 local terms energy: -112.026630 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -16.692 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: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -351.460304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.460304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.659239 (E_RNA) where: Base-Base interactions energy: -246.252 where: short stacking energy: -109.448 Base-Backbone interact. energy: -0.015 local terms energy: -105.391573 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -7.964 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -33.023 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: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -339.314454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.314454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.632435 (E_RNA) where: Base-Base interactions energy: -231.319 where: short stacking energy: -93.483 Base-Backbone interact. energy: -0.057 local terms energy: -108.256552 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -28.254 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -304.181675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.181675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.081495 (E_RNA) where: Base-Base interactions energy: -201.879 where: short stacking energy: -82.644 Base-Backbone interact. energy: -0.074 local terms energy: -103.128177 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -18.750 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: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -385.620017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.620017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.788003 (E_RNA) where: Base-Base interactions energy: -257.597 where: short stacking energy: -114.922 Base-Backbone interact. energy: -0.018 local terms energy: -128.172948 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -34.290 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: 301 Temperature: 0.950000 Total energy: -384.021640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.021640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.045260 (E_RNA) where: Base-Base interactions energy: -257.483 where: short stacking energy: -112.501 Base-Backbone interact. energy: -0.322 local terms energy: -126.239749 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -372.684312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.684312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.723050 (E_RNA) where: Base-Base interactions energy: -258.581 where: short stacking energy: -118.696 Base-Backbone interact. energy: -0.022 local terms energy: -114.120264 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -358.662642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.662642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.940218 (E_RNA) where: Base-Base interactions energy: -243.925 where: short stacking energy: -106.294 Base-Backbone interact. energy: -0.196 local terms energy: -114.818650 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -35.380 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: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -370.344376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.344376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.678068 (E_RNA) where: Base-Base interactions energy: -257.092 where: short stacking energy: -121.326 Base-Backbone interact. energy: -0.333 local terms energy: -113.253175 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -36.190 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -357.835472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.835472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.145818 (E_RNA) where: Base-Base interactions energy: -240.805 where: short stacking energy: -110.900 Base-Backbone interact. energy: -0.284 local terms energy: -117.056948 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -344.023823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.023823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.567464 (E_RNA) where: Base-Base interactions energy: -228.729 where: short stacking energy: -89.894 Base-Backbone interact. energy: -0.142 local terms energy: -115.696519 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -31.125 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -346.199641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.199641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.546650 (E_RNA) where: Base-Base interactions energy: -244.311 where: short stacking energy: -111.252 Base-Backbone interact. energy: 0.264 local terms energy: -102.499275 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -35.940 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -333.550368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.550368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.884400 (E_RNA) where: Base-Base interactions energy: -233.726 where: short stacking energy: -103.658 Base-Backbone interact. energy: 1.057 local terms energy: -101.215712 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -29.898 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -320.761872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.761872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.075055 (E_RNA) where: Base-Base interactions energy: -224.181 where: short stacking energy: -91.430 Base-Backbone interact. energy: -0.232 local terms energy: -96.662086 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -9.947 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -30.081 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -388.012389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.012389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.121615 (E_RNA) where: Base-Base interactions energy: -263.691 where: short stacking energy: -118.550 Base-Backbone interact. energy: -1.753 local terms energy: -122.677958 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -35.406 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -381.927111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.927111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.088082 (E_RNA) where: Base-Base interactions energy: -264.834 where: short stacking energy: -117.950 Base-Backbone interact. energy: -0.293 local terms energy: -116.960877 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -36.731 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: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -384.140845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.140845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.570767 (E_RNA) where: Base-Base interactions energy: -261.689 where: short stacking energy: -118.100 Base-Backbone interact. energy: 0.183 local terms energy: -123.064759 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -32.742 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -378.967520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.967520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.387315 (E_RNA) where: Base-Base interactions energy: -262.427 where: short stacking energy: -113.465 Base-Backbone interact. energy: -0.784 local terms energy: -116.176288 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -32.402 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: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -360.483072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.483072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.639650 (E_RNA) where: Base-Base interactions energy: -250.836 where: short stacking energy: -112.954 Base-Backbone interact. energy: -0.015 local terms energy: -109.788855 where: bonds (distance) C4'-P energy: -11.313 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -34.262 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: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -355.019517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.019517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.362154 (E_RNA) where: Base-Base interactions energy: -239.696 where: short stacking energy: -106.985 Base-Backbone interact. energy: -0.054 local terms energy: -115.612197 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -31.408 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -351.576604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.576604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.969873 (E_RNA) where: Base-Base interactions energy: -238.986 where: short stacking energy: -113.079 Base-Backbone interact. energy: -0.003 local terms energy: -112.980576 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -35.367 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -343.800218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.800218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.201342 (E_RNA) where: Base-Base interactions energy: -239.303 where: short stacking energy: -108.307 Base-Backbone interact. energy: -0.676 local terms energy: -104.222548 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -6.100 tors. eta vs tors. theta energy: -31.674 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -333.376596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.376596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.419714 (E_RNA) where: Base-Base interactions energy: -228.174 where: short stacking energy: -93.110 Base-Backbone interact. energy: -0.051 local terms energy: -105.194387 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -27.447 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: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -332.850656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.850656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.248877 (E_RNA) where: Base-Base interactions energy: -229.865 where: short stacking energy: -98.132 Base-Backbone interact. energy: -0.002 local terms energy: -103.381744 where: bonds (distance) C4'-P energy: -10.557 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -393.747644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.747644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.946038 (E_RNA) where: Base-Base interactions energy: -264.479 where: short stacking energy: -125.709 Base-Backbone interact. energy: -0.052 local terms energy: -129.414742 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -383.688870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.688870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.774829 (E_RNA) where: Base-Base interactions energy: -263.858 where: short stacking energy: -117.235 Base-Backbone interact. energy: -0.788 local terms energy: -119.128693 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -34.716 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: 303 Temperature: 1.000000 Total energy: -381.952308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.952308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.544229 (E_RNA) where: Base-Base interactions energy: -260.881 where: short stacking energy: -113.840 Base-Backbone interact. energy: -0.075 local terms energy: -121.588475 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -31.590 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: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -389.559371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.559371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.749664 (E_RNA) where: Base-Base interactions energy: -263.763 where: short stacking energy: -123.072 Base-Backbone interact. energy: -0.235 local terms energy: -125.751991 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -37.814 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: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -360.317398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.317398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.469709 (E_RNA) where: Base-Base interactions energy: -250.332 where: short stacking energy: -106.539 Base-Backbone interact. energy: -0.010 local terms energy: -110.127211 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -32.132 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: 303 Temperature: 1.150000 Total energy: -350.198904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.198904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.546972 (E_RNA) where: Base-Base interactions energy: -239.681 where: short stacking energy: -102.898 Base-Backbone interact. energy: -0.003 local terms energy: -110.863053 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -33.108 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: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -352.105040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.105040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.310066 (E_RNA) where: Base-Base interactions energy: -245.588 where: short stacking energy: -107.085 Base-Backbone interact. energy: -0.028 local terms energy: -106.694549 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -33.865 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -335.066405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.066405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.447625 (E_RNA) where: Base-Base interactions energy: -229.374 where: short stacking energy: -104.703 Base-Backbone interact. energy: -0.379 local terms energy: -105.694900 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -30.569 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -303.085330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.085330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.724973 (E_RNA) where: Base-Base interactions energy: -201.251 where: short stacking energy: -81.840 Base-Backbone interact. energy: -0.790 local terms energy: -101.684295 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -20.584 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: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -328.909751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.909751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.994473 (E_RNA) where: Base-Base interactions energy: -238.384 where: short stacking energy: -104.765 Base-Backbone interact. energy: -0.254 local terms energy: -90.356789 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -28.288 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -378.140033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.140033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.175702 (E_RNA) where: Base-Base interactions energy: -255.771 where: short stacking energy: -113.379 Base-Backbone interact. energy: -0.004 local terms energy: -122.400678 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -34.056 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: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -378.027787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.027787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.134973 (E_RNA) where: Base-Base interactions energy: -252.561 where: short stacking energy: -116.625 Base-Backbone interact. energy: -0.041 local terms energy: -125.533222 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -37.410 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: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -381.011727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.011727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.187809 (E_RNA) where: Base-Base interactions energy: -256.678 where: short stacking energy: -108.449 Base-Backbone interact. energy: -0.061 local terms energy: -124.448689 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -362.941055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.941055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.011532 (E_RNA) where: Base-Base interactions energy: -251.346 where: short stacking energy: -106.955 Base-Backbone interact. energy: -0.029 local terms energy: -111.636748 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -366.941850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.941850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.284483 (E_RNA) where: Base-Base interactions energy: -247.443 where: short stacking energy: -110.966 Base-Backbone interact. energy: -0.001 local terms energy: -119.840320 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -352.048377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.048377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.740248 (E_RNA) where: Base-Base interactions energy: -230.528 where: short stacking energy: -109.797 Base-Backbone interact. energy: -0.920 local terms energy: -121.292221 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -32.318 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: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -345.188130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.188130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.641926 (E_RNA) where: Base-Base interactions energy: -242.040 where: short stacking energy: -105.588 Base-Backbone interact. energy: -0.081 local terms energy: -103.520856 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -32.085 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: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -342.641711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.641711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.129572 (E_RNA) where: Base-Base interactions energy: -227.377 where: short stacking energy: -107.583 Base-Backbone interact. energy: -0.411 local terms energy: -115.341482 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -32.697 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: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -335.696039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.696039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.893524 (E_RNA) where: Base-Base interactions energy: -232.225 where: short stacking energy: -93.824 Base-Backbone interact. energy: -0.418 local terms energy: -103.250380 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -13.128 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -29.730 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -336.410120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.410120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.733655 (E_RNA) where: Base-Base interactions energy: -237.920 where: short stacking energy: -100.102 Base-Backbone interact. energy: -0.016 local terms energy: -98.798045 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -30.931 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -380.557279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.557279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.702573 (E_RNA) where: Base-Base interactions energy: -257.396 where: short stacking energy: -116.686 Base-Backbone interact. energy: -0.453 local terms energy: -122.852998 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -33.552 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: 305 Temperature: 0.950000 Total energy: -391.116838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.116838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.224277 (E_RNA) where: Base-Base interactions energy: -266.841 where: short stacking energy: -123.903 Base-Backbone interact. energy: -0.817 local terms energy: -123.565680 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -378.065157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.065157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.175149 (E_RNA) where: Base-Base interactions energy: -261.938 where: short stacking energy: -113.835 Base-Backbone interact. energy: -0.002 local terms energy: -116.234774 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -37.378 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: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -377.347935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.347935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.791840 (E_RNA) where: Base-Base interactions energy: -259.001 where: short stacking energy: -110.591 Base-Backbone interact. energy: -0.101 local terms energy: -118.689362 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -367.923685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.923685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.160252 (E_RNA) where: Base-Base interactions energy: -252.213 where: short stacking energy: -113.014 Base-Backbone interact. energy: -0.496 local terms energy: -115.450747 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -359.094307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.094307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.265867 (E_RNA) where: Base-Base interactions energy: -241.608 where: short stacking energy: -105.587 Base-Backbone interact. energy: -0.628 local terms energy: -117.029870 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -35.923 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: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -345.063431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.063431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.218141 (E_RNA) where: Base-Base interactions energy: -235.155 where: short stacking energy: -103.026 Base-Backbone interact. energy: -0.854 local terms energy: -110.209032 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -31.096 Dist. restrs. and SS energy: 1.155 (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: 305 Temperature: 1.250000 Total energy: -341.650682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.650682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.880954 (E_RNA) where: Base-Base interactions energy: -234.784 where: short stacking energy: -99.883 Base-Backbone interact. energy: -0.159 local terms energy: -106.938337 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -316.295518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.295518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.046605 (E_RNA) where: Base-Base interactions energy: -219.101 where: short stacking energy: -91.193 Base-Backbone interact. energy: -0.011 local terms energy: -97.933997 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -31.240 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -325.132668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.132668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.518846 (E_RNA) where: Base-Base interactions energy: -225.568 where: short stacking energy: -102.345 Base-Backbone interact. energy: -0.588 local terms energy: -99.362993 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -29.875 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: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -391.966775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.966775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.472339 (E_RNA) where: Base-Base interactions energy: -267.659 where: short stacking energy: -120.406 Base-Backbone interact. energy: -0.008 local terms energy: -124.805045 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -32.130 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -383.107766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.107766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.369542 (E_RNA) where: Base-Base interactions energy: -256.032 where: short stacking energy: -118.848 Base-Backbone interact. energy: -0.364 local terms energy: -126.973855 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -37.510 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: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -376.208412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.208412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.353572 (E_RNA) where: Base-Base interactions energy: -249.818 where: short stacking energy: -113.568 Base-Backbone interact. energy: -0.000 local terms energy: -126.535460 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -375.743592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.743592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.285717 (E_RNA) where: Base-Base interactions energy: -253.724 where: short stacking energy: -119.286 Base-Backbone interact. energy: -0.623 local terms energy: -121.938406 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -373.347662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.347662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.509527 (E_RNA) where: Base-Base interactions energy: -249.551 where: short stacking energy: -109.403 Base-Backbone interact. energy: -1.330 local terms energy: -122.628020 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -33.817 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -350.837839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.837839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.983330 (E_RNA) where: Base-Base interactions energy: -247.457 where: short stacking energy: -107.742 Base-Backbone interact. energy: -0.255 local terms energy: -103.271496 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -28.022 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: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -347.825718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.825718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.902046 (E_RNA) where: Base-Base interactions energy: -234.589 where: short stacking energy: -100.757 Base-Backbone interact. energy: -0.109 local terms energy: -113.204913 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -32.754 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -336.825525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.825525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.077894 (E_RNA) where: Base-Base interactions energy: -228.901 where: short stacking energy: -102.827 Base-Backbone interact. energy: -0.579 local terms energy: -107.598446 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -30.692 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: 306 Temperature: 1.300000 Total energy: -311.703438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.703438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.427556 (E_RNA) where: Base-Base interactions energy: -214.765 where: short stacking energy: -91.234 Base-Backbone interact. energy: -0.551 local terms energy: -97.111844 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -26.353 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -329.186797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.186797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.251802 (E_RNA) where: Base-Base interactions energy: -231.806 where: short stacking energy: -101.758 Base-Backbone interact. energy: -0.213 local terms energy: -97.232773 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -13.044 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -386.778024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.778024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.860473 (E_RNA) where: Base-Base interactions energy: -261.154 where: short stacking energy: -113.546 Base-Backbone interact. energy: -0.371 local terms energy: -125.335234 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -34.885 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: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -388.891312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.891312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.041744 (E_RNA) where: Base-Base interactions energy: -265.347 where: short stacking energy: -111.524 Base-Backbone interact. energy: -0.230 local terms energy: -123.464749 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -36.336 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: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -373.618352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.618352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.628087 (E_RNA) where: Base-Base interactions energy: -252.192 where: short stacking energy: -107.781 Base-Backbone interact. energy: -0.642 local terms energy: -120.794033 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -35.847 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: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -379.823937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.823937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.849459 (E_RNA) where: Base-Base interactions energy: -255.910 where: short stacking energy: -107.047 Base-Backbone interact. energy: -0.300 local terms energy: -123.639931 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -36.819 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: 307 Temperature: 1.100000 Total energy: -362.754604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.754604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.795789 (E_RNA) where: Base-Base interactions energy: -248.151 where: short stacking energy: -110.646 Base-Backbone interact. energy: -0.109 local terms energy: -114.535754 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -32.752 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: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -360.956450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.956450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.244516 (E_RNA) where: Base-Base interactions energy: -248.612 where: short stacking energy: -109.316 Base-Backbone interact. energy: -0.355 local terms energy: -112.277314 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -31.686 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: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -349.397659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.397659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.049423 (E_RNA) where: Base-Base interactions energy: -246.495 where: short stacking energy: -110.747 Base-Backbone interact. energy: -0.001 local terms energy: -103.553202 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -32.854 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: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -348.390063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.390063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.454794 (E_RNA) where: Base-Base interactions energy: -239.118 where: short stacking energy: -98.811 Base-Backbone interact. energy: -0.025 local terms energy: -109.311369 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -31.059 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -346.352640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.352640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.510797 (E_RNA) where: Base-Base interactions energy: -237.454 where: short stacking energy: -102.781 Base-Backbone interact. energy: -0.062 local terms energy: -108.994778 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -33.000 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -306.964878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.964878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.275660 (E_RNA) where: Base-Base interactions energy: -223.561 where: short stacking energy: -94.100 Base-Backbone interact. energy: -0.489 local terms energy: -83.225427 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -2.426 tors. eta vs tors. theta energy: -26.119 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -392.730446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.730446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.322570 (E_RNA) where: Base-Base interactions energy: -264.603 where: short stacking energy: -112.557 Base-Backbone interact. energy: -0.017 local terms energy: -128.702595 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -377.094797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.094797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.386518 (E_RNA) where: Base-Base interactions energy: -259.615 where: short stacking energy: -118.267 Base-Backbone interact. energy: -0.018 local terms energy: -117.753568 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -34.365 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: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -366.918031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.918031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.980133 (E_RNA) where: Base-Base interactions energy: -245.505 where: short stacking energy: -100.942 Base-Backbone interact. energy: -0.061 local terms energy: -121.414372 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -368.265465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.265465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.528051 (E_RNA) where: Base-Base interactions energy: -250.854 where: short stacking energy: -118.031 Base-Backbone interact. energy: -0.281 local terms energy: -117.393872 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -32.965 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -369.572989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.572989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.728744 (E_RNA) where: Base-Base interactions energy: -256.444 where: short stacking energy: -111.775 Base-Backbone interact. energy: -0.041 local terms energy: -113.243589 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -357.863869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.863869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.939623 (E_RNA) where: Base-Base interactions energy: -245.629 where: short stacking energy: -119.173 Base-Backbone interact. energy: -0.325 local terms energy: -111.985681 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -34.482 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -352.066405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.066405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.248127 (E_RNA) where: Base-Base interactions energy: -240.738 where: short stacking energy: -104.621 Base-Backbone interact. energy: -0.680 local terms energy: -110.830502 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -31.342 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: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -346.373087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.373087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.430956 (E_RNA) where: Base-Base interactions energy: -226.407 where: short stacking energy: -97.092 Base-Backbone interact. energy: -0.028 local terms energy: -119.996464 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -32.464 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -326.136368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.136368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.833012 (E_RNA) where: Base-Base interactions energy: -223.046 where: short stacking energy: -92.445 Base-Backbone interact. energy: 0.940 local terms energy: -104.727686 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -30.431 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: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -336.218326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.218326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.289273 (E_RNA) where: Base-Base interactions energy: -240.706 where: short stacking energy: -103.775 Base-Backbone interact. energy: -0.081 local terms energy: -95.502904 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -31.467 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: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -389.922180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.922180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.959320 (E_RNA) where: Base-Base interactions energy: -263.733 where: short stacking energy: -122.562 Base-Backbone interact. energy: -0.003 local terms energy: -126.223976 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -34.060 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -382.231593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.231593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.464604 (E_RNA) where: Base-Base interactions energy: -255.225 where: short stacking energy: -116.214 Base-Backbone interact. energy: -0.471 local terms energy: -126.768348 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -36.246 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: 309 Temperature: 1.000000 Total energy: -377.582797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.582797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.880229 (E_RNA) where: Base-Base interactions energy: -261.906 where: short stacking energy: -117.961 Base-Backbone interact. energy: -0.046 local terms energy: -115.927692 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -33.842 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: 309 Temperature: 1.050000 Total energy: -372.551597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.551597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.940562 (E_RNA) where: Base-Base interactions energy: -257.689 where: short stacking energy: -117.207 Base-Backbone interact. energy: -0.771 local terms energy: -114.480764 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -32.395 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: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -366.462518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.462518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.565107 (E_RNA) where: Base-Base interactions energy: -251.756 where: short stacking energy: -106.218 Base-Backbone interact. energy: -0.513 local terms energy: -114.296117 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -31.110 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -357.402089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.402089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.440805 (E_RNA) where: Base-Base interactions energy: -242.372 where: short stacking energy: -107.841 Base-Backbone interact. energy: -0.062 local terms energy: -115.006500 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -30.917 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -344.491308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.491308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.552865 (E_RNA) where: Base-Base interactions energy: -240.046 where: short stacking energy: -107.752 Base-Backbone interact. energy: -0.110 local terms energy: -104.396887 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -30.630 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: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -337.843192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.843192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.597996 (E_RNA) where: Base-Base interactions energy: -229.962 where: short stacking energy: -106.089 Base-Backbone interact. energy: -0.562 local terms energy: -108.074256 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -34.985 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: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -340.359178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.359178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.482076 (E_RNA) where: Base-Base interactions energy: -235.038 where: short stacking energy: -108.412 Base-Backbone interact. energy: -1.087 local terms energy: -104.356743 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -34.489 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -317.918124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.918124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.285590 (E_RNA) where: Base-Base interactions energy: -212.975 where: short stacking energy: -88.296 Base-Backbone interact. energy: -0.791 local terms energy: -104.519704 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -28.682 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: 310 Temperature: 0.900000 Total energy: -384.927362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.927362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.958376 (E_RNA) where: Base-Base interactions energy: -266.246 where: short stacking energy: -107.905 Base-Backbone interact. energy: -0.042 local terms energy: -118.669509 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -31.445 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: 310 Temperature: 0.950000 Total energy: -392.015361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.015361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.270353 (E_RNA) where: Base-Base interactions energy: -272.497 where: short stacking energy: -126.544 Base-Backbone interact. energy: 2.224 local terms energy: -121.996601 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -35.155 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: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -386.133841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.133841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.299351 (E_RNA) where: Base-Base interactions energy: -263.483 where: short stacking energy: -119.669 Base-Backbone interact. energy: -0.046 local terms energy: -122.769817 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -35.420 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -371.662817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.662817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.768468 (E_RNA) where: Base-Base interactions energy: -259.712 where: short stacking energy: -116.934 Base-Backbone interact. energy: -1.355 local terms energy: -110.701412 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -31.178 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: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -374.500158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.500158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.700573 (E_RNA) where: Base-Base interactions energy: -251.868 where: short stacking energy: -113.265 Base-Backbone interact. energy: -0.006 local terms energy: -122.826511 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -34.135 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: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -361.154586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.154586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.509517 (E_RNA) where: Base-Base interactions energy: -247.478 where: short stacking energy: -114.539 Base-Backbone interact. energy: -0.444 local terms energy: -113.587714 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -370.015737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.015737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.062263 (E_RNA) where: Base-Base interactions energy: -253.715 where: short stacking energy: -111.508 Base-Backbone interact. energy: -0.727 local terms energy: -115.621047 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -33.326 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -345.622381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.622381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.959717 (E_RNA) where: Base-Base interactions energy: -234.850 where: short stacking energy: -105.949 Base-Backbone interact. energy: -0.044 local terms energy: -111.065974 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -31.558 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: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -316.312141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.312141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.219854 (E_RNA) where: Base-Base interactions energy: -223.872 where: short stacking energy: -99.045 Base-Backbone interact. energy: -0.013 local terms energy: -93.335827 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -30.407 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: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -304.280059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.280059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.002007 (E_RNA) where: Base-Base interactions energy: -207.821 where: short stacking energy: -92.803 Base-Backbone interact. energy: -0.111 local terms energy: -97.069860 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -29.618 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -389.438163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.438163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.501187 (E_RNA) where: Base-Base interactions energy: -260.633 where: short stacking energy: -110.799 Base-Backbone interact. energy: -0.001 local terms energy: -128.867836 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -37.695 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: 311 Temperature: 0.950000 Total energy: -389.933355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.933355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.151163 (E_RNA) where: Base-Base interactions energy: -268.513 where: short stacking energy: -123.416 Base-Backbone interact. energy: -0.331 local terms energy: -121.307190 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -36.321 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: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -368.954451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.954451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.209731 (E_RNA) where: Base-Base interactions energy: -251.066 where: short stacking energy: -110.238 Base-Backbone interact. energy: -0.282 local terms energy: -117.861502 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -32.557 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: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -368.359376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.359376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.867781 (E_RNA) where: Base-Base interactions energy: -251.766 where: short stacking energy: -109.810 Base-Backbone interact. energy: -0.007 local terms energy: -117.094520 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -33.400 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: 5, replica: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -358.407109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.407109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.552746 (E_RNA) where: Base-Base interactions energy: -252.771 where: short stacking energy: -111.624 Base-Backbone interact. energy: -0.001 local terms energy: -105.780168 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -358.077222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.077222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.236497 (E_RNA) where: Base-Base interactions energy: -239.753 where: short stacking energy: -109.076 Base-Backbone interact. energy: -0.110 local terms energy: -118.374063 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -32.425 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: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -355.747275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.747275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.474725 (E_RNA) where: Base-Base interactions energy: -242.809 where: short stacking energy: -112.785 Base-Backbone interact. energy: 1.410 local terms energy: -115.076582 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -31.805 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -344.297562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.297562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.358367 (E_RNA) where: Base-Base interactions energy: -234.363 where: short stacking energy: -98.413 Base-Backbone interact. energy: -0.283 local terms energy: -109.712006 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -29.756 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -306.138783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.138783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.608020 (E_RNA) where: Base-Base interactions energy: -199.727 where: short stacking energy: -92.666 Base-Backbone interact. energy: -0.189 local terms energy: -107.692193 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -27.958 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -302.897041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.897041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.646584 (E_RNA) where: Base-Base interactions energy: -206.236 where: short stacking energy: -82.003 Base-Backbone interact. energy: -0.736 local terms energy: -96.674345 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -21.387 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -396.010386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.010386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.018600 (E_RNA) where: Base-Base interactions energy: -269.055 where: short stacking energy: -127.811 Base-Backbone interact. energy: -0.006 local terms energy: -126.957094 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -384.557564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.557564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.670771 (E_RNA) where: Base-Base interactions energy: -250.971 where: short stacking energy: -121.946 Base-Backbone interact. energy: -0.706 local terms energy: -132.994205 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -38.228 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: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -377.668096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.668096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.694978 (E_RNA) where: Base-Base interactions energy: -261.340 where: short stacking energy: -116.310 Base-Backbone interact. energy: -0.722 local terms energy: -115.633347 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -35.677 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -370.746221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.746221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.060239 (E_RNA) where: Base-Base interactions energy: -248.192 where: short stacking energy: -110.477 Base-Backbone interact. energy: -0.289 local terms energy: -122.579302 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -32.891 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -361.227442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.227442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.564043 (E_RNA) where: Base-Base interactions energy: -234.864 where: short stacking energy: -107.360 Base-Backbone interact. energy: -0.003 local terms energy: -126.697003 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -33.088 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -348.745496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.745496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.492264 (E_RNA) where: Base-Base interactions energy: -241.101 where: short stacking energy: -108.714 Base-Backbone interact. energy: -1.116 local terms energy: -107.275691 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -339.544930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.544930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.762734 (E_RNA) where: Base-Base interactions energy: -234.649 where: short stacking energy: -97.975 Base-Backbone interact. energy: -1.073 local terms energy: -104.041084 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -34.646 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: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -332.861406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.861406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.309313 (E_RNA) where: Base-Base interactions energy: -232.516 where: short stacking energy: -100.069 Base-Backbone interact. energy: -0.017 local terms energy: -100.775343 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -29.026 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -314.096230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.096230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.951336 (E_RNA) where: Base-Base interactions energy: -211.492 where: short stacking energy: -94.234 Base-Backbone interact. energy: -0.413 local terms energy: -103.046340 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -28.211 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -305.095525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.095525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.302502 (E_RNA) where: Base-Base interactions energy: -201.740 where: short stacking energy: -85.861 Base-Backbone interact. energy: -0.012 local terms energy: -103.551008 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -29.807 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -394.424717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.424717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.523318 (E_RNA) where: Base-Base interactions energy: -265.622 where: short stacking energy: -121.591 Base-Backbone interact. energy: -0.632 local terms energy: -128.270165 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -36.709 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: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -378.878538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.878538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.985661 (E_RNA) where: Base-Base interactions energy: -258.902 where: short stacking energy: -108.342 Base-Backbone interact. energy: -0.875 local terms energy: -119.208584 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -380.101443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.101443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.276735 (E_RNA) where: Base-Base interactions energy: -250.671 where: short stacking energy: -116.959 Base-Backbone interact. energy: -0.432 local terms energy: -129.173692 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -370.091888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.091888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.255105 (E_RNA) where: Base-Base interactions energy: -252.887 where: short stacking energy: -112.847 Base-Backbone interact. energy: -0.887 local terms energy: -116.480933 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -33.997 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: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -365.319938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.319938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.539665 (E_RNA) where: Base-Base interactions energy: -244.678 where: short stacking energy: -108.381 Base-Backbone interact. energy: 1.019 local terms energy: -121.880751 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -33.939 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -350.727859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.727859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.819110 (E_RNA) where: Base-Base interactions energy: -243.137 where: short stacking energy: -109.923 Base-Backbone interact. energy: -0.356 local terms energy: -107.326017 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -351.004084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.004084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.282406 (E_RNA) where: Base-Base interactions energy: -234.405 where: short stacking energy: -106.418 Base-Backbone interact. energy: -0.491 local terms energy: -116.387165 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -34.497 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: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -319.831005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.831005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.690464 (E_RNA) where: Base-Base interactions energy: -220.967 where: short stacking energy: -95.693 Base-Backbone interact. energy: -0.234 local terms energy: -99.488901 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -31.110 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -319.220794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.220794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.622283 (E_RNA) where: Base-Base interactions energy: -215.158 where: short stacking energy: -87.014 Base-Backbone interact. energy: -0.146 local terms energy: -104.318320 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -25.382 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: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -318.684323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.684323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.313557 (E_RNA) where: Base-Base interactions energy: -213.713 where: short stacking energy: -93.868 Base-Backbone interact. energy: -0.056 local terms energy: -105.544470 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -28.893 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: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -386.107329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.107329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.508111 (E_RNA) where: Base-Base interactions energy: -264.727 where: short stacking energy: -118.661 Base-Backbone interact. energy: -0.327 local terms energy: -121.453820 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -35.901 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -391.508710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.508710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.686859 (E_RNA) where: Base-Base interactions energy: -262.935 where: short stacking energy: -111.270 Base-Backbone interact. energy: -0.019 local terms energy: -128.732672 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -35.318 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: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -375.895144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.895144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.109498 (E_RNA) where: Base-Base interactions energy: -254.628 where: short stacking energy: -109.328 Base-Backbone interact. energy: -0.007 local terms energy: -121.474141 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -34.140 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: 314 Temperature: 1.050000 Total energy: -372.781240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.781240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.928185 (E_RNA) where: Base-Base interactions energy: -256.477 where: short stacking energy: -117.916 Base-Backbone interact. energy: -0.207 local terms energy: -116.244129 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -38.422 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: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -351.117038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.117038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.375790 (E_RNA) where: Base-Base interactions energy: -239.725 where: short stacking energy: -103.120 Base-Backbone interact. energy: -2.062 local terms energy: -109.588760 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -28.990 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -354.067418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.067418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.390133 (E_RNA) where: Base-Base interactions energy: -245.135 where: short stacking energy: -99.361 Base-Backbone interact. energy: -0.317 local terms energy: -108.937903 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -32.490 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -353.176975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.176975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.438840 (E_RNA) where: Base-Base interactions energy: -243.268 where: short stacking energy: -109.589 Base-Backbone interact. energy: -0.668 local terms energy: -109.502426 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -32.082 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -346.847436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.847436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.308427 (E_RNA) where: Base-Base interactions energy: -234.041 where: short stacking energy: -106.470 Base-Backbone interact. energy: -0.157 local terms energy: -113.109874 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -30.764 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: 9, replica: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -335.918988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.918988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.003494 (E_RNA) where: Base-Base interactions energy: -234.911 where: short stacking energy: -97.985 Base-Backbone interact. energy: -0.230 local terms energy: -100.862227 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -29.217 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -317.846767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.846767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.109974 (E_RNA) where: Base-Base interactions energy: -216.590 where: short stacking energy: -91.561 Base-Backbone interact. energy: -0.307 local terms energy: -101.213024 where: bonds (distance) C4'-P energy: -11.649 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -31.455 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: 315 Temperature: 0.900000 Total energy: -392.371074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.371074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.712960 (E_RNA) where: Base-Base interactions energy: -265.713 where: short stacking energy: -119.498 Base-Backbone interact. energy: -0.001 local terms energy: -126.998800 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -381.562636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.562636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.836764 (E_RNA) where: Base-Base interactions energy: -261.867 where: short stacking energy: -113.752 Base-Backbone interact. energy: -0.034 local terms energy: -119.935257 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -375.621241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.621241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.975895 (E_RNA) where: Base-Base interactions energy: -257.142 where: short stacking energy: -116.070 Base-Backbone interact. energy: -2.612 local terms energy: -116.221648 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -36.706 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: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -364.708595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.708595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.899501 (E_RNA) where: Base-Base interactions energy: -257.361 where: short stacking energy: -121.182 Base-Backbone interact. energy: -0.342 local terms energy: -107.196181 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -36.003 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: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -355.561619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.561619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.689179 (E_RNA) where: Base-Base interactions energy: -238.767 where: short stacking energy: -101.657 Base-Backbone interact. energy: -0.165 local terms energy: -116.756799 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -31.732 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: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -359.660314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.660314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.882383 (E_RNA) where: Base-Base interactions energy: -243.616 where: short stacking energy: -102.550 Base-Backbone interact. energy: -0.138 local terms energy: -116.128096 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -33.653 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: 315 Temperature: 1.200000 Total energy: -346.407630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.407630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.605483 (E_RNA) where: Base-Base interactions energy: -234.501 where: short stacking energy: -105.645 Base-Backbone interact. energy: -0.117 local terms energy: -111.988139 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -33.654 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: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -336.769552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.769552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.062715 (E_RNA) where: Base-Base interactions energy: -237.543 where: short stacking energy: -98.616 Base-Backbone interact. energy: 0.065 local terms energy: -99.585474 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -29.357 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -344.493398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.493398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.517438 (E_RNA) where: Base-Base interactions energy: -226.610 where: short stacking energy: -96.163 Base-Backbone interact. energy: -0.001 local terms energy: -119.906254 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -33.725 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -312.761677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.761677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.106383 (E_RNA) where: Base-Base interactions energy: -216.974 where: short stacking energy: -84.355 Base-Backbone interact. energy: -0.082 local terms energy: -96.049997 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -27.626 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -394.319010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.319010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.583647 (E_RNA) where: Base-Base interactions energy: -269.058 where: short stacking energy: -118.113 Base-Backbone interact. energy: -1.216 local terms energy: -124.309797 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -36.972 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: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -387.102127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.102127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.133097 (E_RNA) where: Base-Base interactions energy: -269.170 where: short stacking energy: -123.923 Base-Backbone interact. energy: -0.002 local terms energy: -117.961277 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -34.976 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: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -379.436786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.436786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.624813 (E_RNA) where: Base-Base interactions energy: -258.027 where: short stacking energy: -111.964 Base-Backbone interact. energy: -0.074 local terms energy: -121.523842 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -31.654 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -366.986434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.986434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.313909 (E_RNA) where: Base-Base interactions energy: -255.137 where: short stacking energy: -109.334 Base-Backbone interact. energy: -0.098 local terms energy: -112.079393 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -364.982532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.982532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.323613 (E_RNA) where: Base-Base interactions energy: -254.380 where: short stacking energy: -120.380 Base-Backbone interact. energy: -0.023 local terms energy: -110.920875 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -38.788 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: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -349.638387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.638387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.849029 (E_RNA) where: Base-Base interactions energy: -239.547 where: short stacking energy: -100.321 Base-Backbone interact. energy: -0.325 local terms energy: -109.977090 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -31.344 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -340.483711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.483711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.860166 (E_RNA) where: Base-Base interactions energy: -237.724 where: short stacking energy: -105.410 Base-Backbone interact. energy: -0.030 local terms energy: -103.106120 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -29.614 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -337.010660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.010660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.114424 (E_RNA) where: Base-Base interactions energy: -231.483 where: short stacking energy: -103.670 Base-Backbone interact. energy: -0.007 local terms energy: -105.624531 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -33.004 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -343.841779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.841779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.170799 (E_RNA) where: Base-Base interactions energy: -244.808 where: short stacking energy: -110.521 Base-Backbone interact. energy: -1.010 local terms energy: -98.352091 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -6.474 tors. eta vs tors. theta energy: -35.651 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: 316 Temperature: 1.350000 Total energy: -333.481150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.481150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.525132 (E_RNA) where: Base-Base interactions energy: -218.767 where: short stacking energy: -92.395 Base-Backbone interact. energy: -0.081 local terms energy: -114.676885 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -29.552 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -400.498629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.498629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.556267 (E_RNA) where: Base-Base interactions energy: -266.294 where: short stacking energy: -124.964 Base-Backbone interact. energy: -0.623 local terms energy: -133.639155 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -37.934 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -371.708257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.708257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.793701 (E_RNA) where: Base-Base interactions energy: -249.622 where: short stacking energy: -109.000 Base-Backbone interact. energy: -1.348 local terms energy: -120.823769 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -33.056 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: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -381.935085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.935085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.946612 (E_RNA) where: Base-Base interactions energy: -261.883 where: short stacking energy: -120.815 Base-Backbone interact. energy: -0.664 local terms energy: -119.399932 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -386.075897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.075897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.132655 (E_RNA) where: Base-Base interactions energy: -264.933 where: short stacking energy: -125.325 Base-Backbone interact. energy: -0.019 local terms energy: -121.181235 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -38.515 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: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -351.866286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.866286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.204956 (E_RNA) where: Base-Base interactions energy: -236.677 where: short stacking energy: -104.676 Base-Backbone interact. energy: -0.254 local terms energy: -115.274401 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -34.566 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: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -351.452866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.452866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.540366 (E_RNA) where: Base-Base interactions energy: -245.280 where: short stacking energy: -108.930 Base-Backbone interact. energy: -0.422 local terms energy: -105.839091 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -33.868 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -338.159316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.159316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.317759 (E_RNA) where: Base-Base interactions energy: -223.686 where: short stacking energy: -105.039 Base-Backbone interact. energy: -0.086 local terms energy: -114.546296 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -354.225642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.225642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.855245 (E_RNA) where: Base-Base interactions energy: -233.233 where: short stacking energy: -108.752 Base-Backbone interact. energy: -0.077 local terms energy: -121.545574 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -33.021 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: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -326.644023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.644023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.869728 (E_RNA) where: Base-Base interactions energy: -223.104 where: short stacking energy: -92.599 Base-Backbone interact. energy: -0.746 local terms energy: -103.019722 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -27.326 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -338.744167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.744167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.933867 (E_RNA) where: Base-Base interactions energy: -235.937 where: short stacking energy: -101.701 Base-Backbone interact. energy: -0.003 local terms energy: -102.993885 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -5.298 tors. eta vs tors. theta energy: -31.735 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -381.987574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.987574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.138727 (E_RNA) where: Base-Base interactions energy: -261.749 where: short stacking energy: -119.330 Base-Backbone interact. energy: -0.005 local terms energy: -120.384549 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -32.984 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -383.558970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.558970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.732338 (E_RNA) where: Base-Base interactions energy: -257.368 where: short stacking energy: -114.863 Base-Backbone interact. energy: -0.898 local terms energy: -125.466681 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -36.662 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: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -384.479368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.479368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.659038 (E_RNA) where: Base-Base interactions energy: -258.615 where: short stacking energy: -118.017 Base-Backbone interact. energy: -0.861 local terms energy: -125.182636 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -373.345655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.345655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.465962 (E_RNA) where: Base-Base interactions energy: -252.799 where: short stacking energy: -116.575 Base-Backbone interact. energy: -0.004 local terms energy: -120.662729 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -364.191426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.191426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.733785 (E_RNA) where: Base-Base interactions energy: -249.273 where: short stacking energy: -117.004 Base-Backbone interact. energy: -0.003 local terms energy: -115.458440 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -33.733 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: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -365.285203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.285203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.663747 (E_RNA) where: Base-Base interactions energy: -248.761 where: short stacking energy: -113.104 Base-Backbone interact. energy: -0.220 local terms energy: -116.683114 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -34.275 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -347.036893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.036893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.325349 (E_RNA) where: Base-Base interactions energy: -231.601 where: short stacking energy: -100.296 Base-Backbone interact. energy: -0.001 local terms energy: -115.722919 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -29.727 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: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -349.146743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.146743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.330510 (E_RNA) where: Base-Base interactions energy: -243.189 where: short stacking energy: -111.276 Base-Backbone interact. energy: -0.132 local terms energy: -106.009416 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -29.218 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -331.798051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.798051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.021402 (E_RNA) where: Base-Base interactions energy: -235.591 where: short stacking energy: -101.417 Base-Backbone interact. energy: -0.301 local terms energy: -96.128808 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -14.658 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -32.808 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -324.636149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.636149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.979592 (E_RNA) where: Base-Base interactions energy: -226.046 where: short stacking energy: -103.607 Base-Backbone interact. energy: -0.018 local terms energy: -98.915662 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -33.595 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -397.333607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.333607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.404031 (E_RNA) where: Base-Base interactions energy: -275.848 where: short stacking energy: -124.960 Base-Backbone interact. energy: -0.003 local terms energy: -121.553829 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -31.777 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: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -395.312567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.312567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.314710 (E_RNA) where: Base-Base interactions energy: -267.127 where: short stacking energy: -118.447 Base-Backbone interact. energy: -0.046 local terms energy: -128.141969 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -380.505641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.505641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.661999 (E_RNA) where: Base-Base interactions energy: -262.604 where: short stacking energy: -110.476 Base-Backbone interact. energy: -0.053 local terms energy: -118.004653 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -33.394 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: 319 Temperature: 1.050000 Total energy: -366.271814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.271814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.511387 (E_RNA) where: Base-Base interactions energy: -261.147 where: short stacking energy: -117.811 Base-Backbone interact. energy: -0.588 local terms energy: -104.777261 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -32.726 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: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -367.227141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.227141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.369636 (E_RNA) where: Base-Base interactions energy: -249.606 where: short stacking energy: -108.065 Base-Backbone interact. energy: -0.007 local terms energy: -117.757413 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -35.345 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: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -365.555717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.555717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.172223 (E_RNA) where: Base-Base interactions energy: -247.552 where: short stacking energy: -107.366 Base-Backbone interact. energy: -0.533 local terms energy: -118.087050 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -33.136 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: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -339.143301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.143301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.256551 (E_RNA) where: Base-Base interactions energy: -232.479 where: short stacking energy: -100.063 Base-Backbone interact. energy: -0.216 local terms energy: -106.561736 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -30.987 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: 319 Temperature: 1.250000 Total energy: -338.945157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.945157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.186421 (E_RNA) where: Base-Base interactions energy: -227.476 where: short stacking energy: -100.968 Base-Backbone interact. energy: -0.456 local terms energy: -111.254853 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -32.842 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: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -335.524004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.524004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.154647 (E_RNA) where: Base-Base interactions energy: -226.528 where: short stacking energy: -99.569 Base-Backbone interact. energy: -0.330 local terms energy: -109.297079 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -31.653 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -304.969001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.969001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.870445 (E_RNA) where: Base-Base interactions energy: -209.827 where: short stacking energy: -91.039 Base-Backbone interact. energy: -0.980 local terms energy: -95.063679 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -9.978 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -25.979 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -397.707811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.707811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.777196 (E_RNA) where: Base-Base interactions energy: -262.828 where: short stacking energy: -122.319 Base-Backbone interact. energy: -0.097 local terms energy: -134.852242 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -38.857 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: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -380.760882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.760882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.068272 (E_RNA) where: Base-Base interactions energy: -254.382 where: short stacking energy: -120.061 Base-Backbone interact. energy: -0.954 local terms energy: -125.732062 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -33.748 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: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -382.081245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.081245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.291723 (E_RNA) where: Base-Base interactions energy: -263.119 where: short stacking energy: -125.424 Base-Backbone interact. energy: -0.020 local terms energy: -119.152917 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -40.673 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: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -370.474847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.474847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.588071 (E_RNA) where: Base-Base interactions energy: -255.583 where: short stacking energy: -106.182 Base-Backbone interact. energy: -0.004 local terms energy: -115.001197 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -34.281 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -357.900639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.900639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.027024 (E_RNA) where: Base-Base interactions energy: -241.300 where: short stacking energy: -109.311 Base-Backbone interact. energy: -0.733 local terms energy: -115.994055 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -30.103 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: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -360.234032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.234032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.275782 (E_RNA) where: Base-Base interactions energy: -250.673 where: short stacking energy: -111.835 Base-Backbone interact. energy: -0.135 local terms energy: -109.467907 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -28.835 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -354.316127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.316127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.444205 (E_RNA) where: Base-Base interactions energy: -244.213 where: short stacking energy: -110.832 Base-Backbone interact. energy: -0.201 local terms energy: -110.030662 where: bonds (distance) C4'-P energy: -13.831 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -32.903 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -346.309397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.309397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.437608 (E_RNA) where: Base-Base interactions energy: -239.942 where: short stacking energy: -104.656 Base-Backbone interact. energy: -0.150 local terms energy: -106.345452 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -28.751 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: 320 Temperature: 1.300000 Total energy: -337.170647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.170647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.239182 (E_RNA) where: Base-Base interactions energy: -234.456 where: short stacking energy: -101.596 Base-Backbone interact. energy: -0.419 local terms energy: -102.364662 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -12.147 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -33.845 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: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -322.964432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.964432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.023904 (E_RNA) where: Base-Base interactions energy: -219.066 where: short stacking energy: -81.013 Base-Backbone interact. energy: -0.042 local terms energy: -103.915577 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -24.690 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -395.682260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.682260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.883088 (E_RNA) where: Base-Base interactions energy: -263.431 where: short stacking energy: -119.591 Base-Backbone interact. energy: -0.416 local terms energy: -132.036769 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -35.117 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -390.343269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.343269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.826973 (E_RNA) where: Base-Base interactions energy: -260.087 where: short stacking energy: -121.187 Base-Backbone interact. energy: -0.008 local terms energy: -130.732343 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -385.068360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.068360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.717238 (E_RNA) where: Base-Base interactions energy: -261.111 where: short stacking energy: -118.347 Base-Backbone interact. energy: -0.589 local terms energy: -124.017727 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -367.144014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.144014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.196460 (E_RNA) where: Base-Base interactions energy: -256.576 where: short stacking energy: -108.897 Base-Backbone interact. energy: -0.073 local terms energy: -110.548060 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -32.319 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -362.600524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.600524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.674732 (E_RNA) where: Base-Base interactions energy: -255.159 where: short stacking energy: -112.679 Base-Backbone interact. energy: -0.050 local terms energy: -107.466573 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -30.615 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: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -352.343771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.343771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.559721 (E_RNA) where: Base-Base interactions energy: -248.719 where: short stacking energy: -109.341 Base-Backbone interact. energy: -0.517 local terms energy: -103.323955 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -33.360 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -352.653150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.653150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.060596 (E_RNA) where: Base-Base interactions energy: -243.127 where: short stacking energy: -102.516 Base-Backbone interact. energy: -0.034 local terms energy: -109.899872 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -33.317 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: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -341.786318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.786318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.406725 (E_RNA) where: Base-Base interactions energy: -227.309 where: short stacking energy: -101.066 Base-Backbone interact. energy: -0.338 local terms energy: -114.759697 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -15.062 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: 321 Temperature: 1.300000 Total energy: -332.924327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.924327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.058834 (E_RNA) where: Base-Base interactions energy: -227.398 where: short stacking energy: -94.492 Base-Backbone interact. energy: -0.441 local terms energy: -105.220125 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -27.372 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: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -331.947103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.947103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.017236 (E_RNA) where: Base-Base interactions energy: -225.741 where: short stacking energy: -97.808 Base-Backbone interact. energy: -0.834 local terms energy: -105.441526 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -25.700 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: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -398.091974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.091974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.355623 (E_RNA) where: Base-Base interactions energy: -272.243 where: short stacking energy: -123.254 Base-Backbone interact. energy: -0.489 local terms energy: -125.623537 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -384.578567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.578567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.807405 (E_RNA) where: Base-Base interactions energy: -264.719 where: short stacking energy: -119.702 Base-Backbone interact. energy: -0.047 local terms energy: -120.042084 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -35.702 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: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -366.373834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.373834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.764366 (E_RNA) where: Base-Base interactions energy: -243.263 where: short stacking energy: -106.312 Base-Backbone interact. energy: -0.026 local terms energy: -123.475977 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -35.382 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -374.032874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.032874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.098643 (E_RNA) where: Base-Base interactions energy: -260.344 where: short stacking energy: -118.275 Base-Backbone interact. energy: -0.633 local terms energy: -113.121719 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -31.580 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -361.578960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.578960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.629917 (E_RNA) where: Base-Base interactions energy: -252.077 where: short stacking energy: -113.450 Base-Backbone interact. energy: -0.307 local terms energy: -109.246186 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -31.019 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -353.205306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.205306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.270121 (E_RNA) where: Base-Base interactions energy: -251.979 where: short stacking energy: -113.683 Base-Backbone interact. energy: -0.703 local terms energy: -100.587847 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -357.517749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.517749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.682492 (E_RNA) where: Base-Base interactions energy: -241.113 where: short stacking energy: -100.733 Base-Backbone interact. energy: -0.269 local terms energy: -116.300743 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -32.564 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -338.988118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.988118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.141839 (E_RNA) where: Base-Base interactions energy: -227.466 where: short stacking energy: -104.370 Base-Backbone interact. energy: 1.438 local terms energy: -113.113321 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -31.904 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -339.728806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.728806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.827355 (E_RNA) where: Base-Base interactions energy: -232.819 where: short stacking energy: -97.414 Base-Backbone interact. energy: -0.106 local terms energy: -106.902414 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -33.275 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: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -329.668960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.668960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.839037 (E_RNA) where: Base-Base interactions energy: -226.507 where: short stacking energy: -96.516 Base-Backbone interact. energy: -0.046 local terms energy: -103.286772 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -32.883 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -384.881936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.881936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.079400 (E_RNA) where: Base-Base interactions energy: -259.517 where: short stacking energy: -117.465 Base-Backbone interact. energy: 0.154 local terms energy: -125.716452 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -33.026 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -380.921671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.921671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.260546 (E_RNA) where: Base-Base interactions energy: -261.183 where: short stacking energy: -107.649 Base-Backbone interact. energy: -0.001 local terms energy: -120.077252 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -377.752221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.752221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.790756 (E_RNA) where: Base-Base interactions energy: -254.501 where: short stacking energy: -106.139 Base-Backbone interact. energy: 0.361 local terms energy: -123.651057 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -32.631 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -371.036599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.036599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.154779 (E_RNA) where: Base-Base interactions energy: -248.424 where: short stacking energy: -112.847 Base-Backbone interact. energy: -0.000 local terms energy: -122.730329 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -36.972 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: 323 Temperature: 1.100000 Total energy: -366.554931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.554931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.714777 (E_RNA) where: Base-Base interactions energy: -247.807 where: short stacking energy: -105.214 Base-Backbone interact. energy: -0.109 local terms energy: -118.799549 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -359.477261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.477261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.920573 (E_RNA) where: Base-Base interactions energy: -237.526 where: short stacking energy: -106.032 Base-Backbone interact. energy: -0.012 local terms energy: -122.382757 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -37.940 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: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -358.717549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.717549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.051910 (E_RNA) where: Base-Base interactions energy: -245.481 where: short stacking energy: -112.801 Base-Backbone interact. energy: -0.160 local terms energy: -113.411389 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -33.348 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: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -346.322118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.322118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.579780 (E_RNA) where: Base-Base interactions energy: -236.435 where: short stacking energy: -111.145 Base-Backbone interact. energy: -0.580 local terms energy: -109.564855 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -28.677 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: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -334.186596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.186596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.267665 (E_RNA) where: Base-Base interactions energy: -232.034 where: short stacking energy: -106.283 Base-Backbone interact. energy: 0.618 local terms energy: -102.852285 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -11.839 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -29.373 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -326.545853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.545853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.855569 (E_RNA) where: Base-Base interactions energy: -220.476 where: short stacking energy: -88.290 Base-Backbone interact. energy: -0.868 local terms energy: -105.511881 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -26.085 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: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -386.243511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.243511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.321647 (E_RNA) where: Base-Base interactions energy: -265.741 where: short stacking energy: -119.201 Base-Backbone interact. energy: -0.019 local terms energy: -120.561266 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -33.776 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -384.365193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.365193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.453376 (E_RNA) where: Base-Base interactions energy: -261.080 where: short stacking energy: -114.540 Base-Backbone interact. energy: -0.615 local terms energy: -122.758740 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -32.497 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: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -371.348050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.348050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.393598 (E_RNA) where: Base-Base interactions energy: -252.160 where: short stacking energy: -108.136 Base-Backbone interact. energy: -0.015 local terms energy: -119.218903 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -33.955 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -377.719915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.719915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.839898 (E_RNA) where: Base-Base interactions energy: -253.408 where: short stacking energy: -107.849 Base-Backbone interact. energy: -0.010 local terms energy: -124.421834 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -34.908 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: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -351.529933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.529933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.785426 (E_RNA) where: Base-Base interactions energy: -241.856 where: short stacking energy: -103.949 Base-Backbone interact. energy: -0.040 local terms energy: -109.888812 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -30.169 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: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -352.476339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.476339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.622690 (E_RNA) where: Base-Base interactions energy: -243.289 where: short stacking energy: -101.396 Base-Backbone interact. energy: -0.384 local terms energy: -108.949395 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -32.016 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -352.522800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.522800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.101787 (E_RNA) where: Base-Base interactions energy: -241.286 where: short stacking energy: -109.807 Base-Backbone interact. energy: -0.695 local terms energy: -111.120369 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -35.078 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: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -332.659082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.659082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.689356 (E_RNA) where: Base-Base interactions energy: -225.632 where: short stacking energy: -88.409 Base-Backbone interact. energy: -0.560 local terms energy: -106.497717 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -33.162 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -336.865627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.865627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.159954 (E_RNA) where: Base-Base interactions energy: -233.432 where: short stacking energy: -93.570 Base-Backbone interact. energy: -0.013 local terms energy: -103.714668 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -31.824 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -320.316339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.316339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.769256 (E_RNA) where: Base-Base interactions energy: -231.400 where: short stacking energy: -101.395 Base-Backbone interact. energy: -0.114 local terms energy: -89.255236 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -32.834 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -393.843174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.843174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.891893 (E_RNA) where: Base-Base interactions energy: -273.392 where: short stacking energy: -113.965 Base-Backbone interact. energy: -0.003 local terms energy: -120.497225 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -385.100676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.100676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.176296 (E_RNA) where: Base-Base interactions energy: -264.770 where: short stacking energy: -117.841 Base-Backbone interact. energy: -0.004 local terms energy: -120.402359 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -36.199 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: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -379.409884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.409884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.604778 (E_RNA) where: Base-Base interactions energy: -266.314 where: short stacking energy: -121.148 Base-Backbone interact. energy: -0.013 local terms energy: -113.277494 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -35.608 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: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -369.175732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.175732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.462023 (E_RNA) where: Base-Base interactions energy: -255.798 where: short stacking energy: -115.754 Base-Backbone interact. energy: 0.363 local terms energy: -114.026274 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -373.173429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.173429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.876678 (E_RNA) where: Base-Base interactions energy: -253.437 where: short stacking energy: -115.057 Base-Backbone interact. energy: 0.069 local terms energy: -120.508697 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -360.056941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.056941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.405415 (E_RNA) where: Base-Base interactions energy: -249.279 where: short stacking energy: -114.049 Base-Backbone interact. energy: 0.238 local terms energy: -111.363989 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -31.452 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: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -348.035556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.035556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.233306 (E_RNA) where: Base-Base interactions energy: -238.274 where: short stacking energy: -104.173 Base-Backbone interact. energy: -0.168 local terms energy: -109.790587 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -34.238 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: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -330.381985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.381985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.526796 (E_RNA) where: Base-Base interactions energy: -227.991 where: short stacking energy: -102.338 Base-Backbone interact. energy: -0.007 local terms energy: -102.529570 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -33.072 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -330.249148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.249148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.775968 (E_RNA) where: Base-Base interactions energy: -221.724 where: short stacking energy: -96.004 Base-Backbone interact. energy: -0.056 local terms energy: -108.996337 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -32.125 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -337.035328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.035328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.511965 (E_RNA) where: Base-Base interactions energy: -225.093 where: short stacking energy: -98.718 Base-Backbone interact. energy: 0.058 local terms energy: -112.477452 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -33.828 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -386.068920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.068920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.134470 (E_RNA) where: Base-Base interactions energy: -263.910 where: short stacking energy: -117.385 Base-Backbone interact. energy: -0.002 local terms energy: -122.222797 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -36.295 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: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -389.032786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.032786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.244010 (E_RNA) where: Base-Base interactions energy: -268.706 where: short stacking energy: -122.524 Base-Backbone interact. energy: -0.001 local terms energy: -120.537361 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -372.803585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.803585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.864316 (E_RNA) where: Base-Base interactions energy: -259.294 where: short stacking energy: -109.369 Base-Backbone interact. energy: -0.356 local terms energy: -113.214218 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -30.596 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: 326 Temperature: 1.050000 Total energy: -378.354289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.354289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.510140 (E_RNA) where: Base-Base interactions energy: -259.089 where: short stacking energy: -119.064 Base-Backbone interact. energy: -0.257 local terms energy: -119.164157 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -35.362 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: 326 Temperature: 1.100000 Total energy: -364.941201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.941201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.029006 (E_RNA) where: Base-Base interactions energy: -246.108 where: short stacking energy: -110.944 Base-Backbone interact. energy: -0.051 local terms energy: -118.869793 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -32.378 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: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -354.213536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.213536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.442931 (E_RNA) where: Base-Base interactions energy: -248.862 where: short stacking energy: -107.443 Base-Backbone interact. energy: -0.342 local terms energy: -105.238859 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -33.462 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: 326 Temperature: 1.200000 Total energy: -350.654653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.654653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.872763 (E_RNA) where: Base-Base interactions energy: -232.023 where: short stacking energy: -105.589 Base-Backbone interact. energy: -0.011 local terms energy: -118.838989 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -32.140 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: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -341.640369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.640369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.065683 (E_RNA) where: Base-Base interactions energy: -233.209 where: short stacking energy: -102.325 Base-Backbone interact. energy: 0.336 local terms energy: -109.192809 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -319.093166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.093166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.396830 (E_RNA) where: Base-Base interactions energy: -212.026 where: short stacking energy: -95.963 Base-Backbone interact. energy: -0.096 local terms energy: -107.274288 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -28.668 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: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -329.126189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.126189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.289542 (E_RNA) where: Base-Base interactions energy: -228.510 where: short stacking energy: -92.490 Base-Backbone interact. energy: -0.010 local terms energy: -100.769206 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -29.836 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: 327 Temperature: 0.900000 Total energy: -397.099300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.099300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.294806 (E_RNA) where: Base-Base interactions energy: -269.914 where: short stacking energy: -119.935 Base-Backbone interact. energy: 0.044 local terms energy: -127.424581 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -35.382 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -383.015783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.015783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.172111 (E_RNA) where: Base-Base interactions energy: -259.095 where: short stacking energy: -121.400 Base-Backbone interact. energy: -0.503 local terms energy: -123.574049 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -33.844 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: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -384.890415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.890415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.323774 (E_RNA) where: Base-Base interactions energy: -263.958 where: short stacking energy: -125.125 Base-Backbone interact. energy: -0.003 local terms energy: -121.362984 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -362.301220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.301220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.630774 (E_RNA) where: Base-Base interactions energy: -251.927 where: short stacking energy: -109.670 Base-Backbone interact. energy: -0.053 local terms energy: -110.650360 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -30.252 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: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -379.179140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.179140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.412000 (E_RNA) where: Base-Base interactions energy: -260.689 where: short stacking energy: -106.386 Base-Backbone interact. energy: -0.010 local terms energy: -118.713174 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -352.395267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.395267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.422962 (E_RNA) where: Base-Base interactions energy: -243.483 where: short stacking energy: -108.075 Base-Backbone interact. energy: -0.003 local terms energy: -108.936145 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -30.770 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -343.731673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.731673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.223453 (E_RNA) where: Base-Base interactions energy: -234.399 where: short stacking energy: -98.769 Base-Backbone interact. energy: -0.002 local terms energy: -109.822176 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -31.938 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: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -346.482033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.482033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.835376 (E_RNA) where: Base-Base interactions energy: -241.408 where: short stacking energy: -105.826 Base-Backbone interact. energy: -0.016 local terms energy: -105.411632 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -35.223 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: 327 Temperature: 1.300000 Total energy: -332.462322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.462322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.565057 (E_RNA) where: Base-Base interactions energy: -228.165 where: short stacking energy: -100.325 Base-Backbone interact. energy: -0.020 local terms energy: -104.379803 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -28.131 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -312.734773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.734773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.079607 (E_RNA) where: Base-Base interactions energy: -213.791 where: short stacking energy: -93.428 Base-Backbone interact. energy: -0.245 local terms energy: -99.043249 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -28.982 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -396.127998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.127998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.172067 (E_RNA) where: Base-Base interactions energy: -269.686 where: short stacking energy: -120.169 Base-Backbone interact. energy: -0.171 local terms energy: -126.315247 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -380.892046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.892046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.969989 (E_RNA) where: Base-Base interactions energy: -258.921 where: short stacking energy: -118.037 Base-Backbone interact. energy: 1.866 local terms energy: -123.914723 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -382.420713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.420713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.511814 (E_RNA) where: Base-Base interactions energy: -261.506 where: short stacking energy: -103.498 Base-Backbone interact. energy: -0.594 local terms energy: -120.411016 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -31.687 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -366.751501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.751501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.765753 (E_RNA) where: Base-Base interactions energy: -252.135 where: short stacking energy: -112.758 Base-Backbone interact. energy: -0.101 local terms energy: -114.529646 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -35.398 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -373.677670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.677670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.978769 (E_RNA) where: Base-Base interactions energy: -248.891 where: short stacking energy: -110.515 Base-Backbone interact. energy: -1.101 local terms energy: -123.986883 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -31.329 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: 328 Temperature: 1.150000 Total energy: -353.385828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.385828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.871908 (E_RNA) where: Base-Base interactions energy: -239.187 where: short stacking energy: -100.611 Base-Backbone interact. energy: -0.035 local terms energy: -114.650069 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -32.982 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -346.475534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.475534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.949253 (E_RNA) where: Base-Base interactions energy: -229.896 where: short stacking energy: -105.252 Base-Backbone interact. energy: -0.020 local terms energy: -117.033971 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -331.064597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.064597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.294989 (E_RNA) where: Base-Base interactions energy: -221.696 where: short stacking energy: -91.741 Base-Backbone interact. energy: -0.233 local terms energy: -109.365506 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -26.763 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -337.405707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.405707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.464795 (E_RNA) where: Base-Base interactions energy: -237.165 where: short stacking energy: -90.948 Base-Backbone interact. energy: 0.194 local terms energy: -100.494308 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -29.672 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -328.652807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.652807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.987338 (E_RNA) where: Base-Base interactions energy: -226.778 where: short stacking energy: -101.761 Base-Backbone interact. energy: -0.411 local terms energy: -101.798494 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -29.943 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: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -394.621508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.621508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.728133 (E_RNA) where: Base-Base interactions energy: -266.360 where: short stacking energy: -127.989 Base-Backbone interact. energy: -0.000 local terms energy: -128.367609 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -35.380 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: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -388.905598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.905598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.161055 (E_RNA) where: Base-Base interactions energy: -262.643 where: short stacking energy: -112.787 Base-Backbone interact. energy: -0.278 local terms energy: -126.240754 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -35.419 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -376.908481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.908481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.957991 (E_RNA) where: Base-Base interactions energy: -257.744 where: short stacking energy: -104.201 Base-Backbone interact. energy: 0.518 local terms energy: -119.731925 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -374.848374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.848374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.988924 (E_RNA) where: Base-Base interactions energy: -254.818 where: short stacking energy: -114.595 Base-Backbone interact. energy: -0.001 local terms energy: -120.170066 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -31.280 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -376.002608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.002608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.048699 (E_RNA) where: Base-Base interactions energy: -257.165 where: short stacking energy: -112.848 Base-Backbone interact. energy: -0.474 local terms energy: -118.410577 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -32.178 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: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -351.307795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.307795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.560726 (E_RNA) where: Base-Base interactions energy: -241.756 where: short stacking energy: -113.144 Base-Backbone interact. energy: 0.124 local terms energy: -109.928474 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -34.183 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: 329 Temperature: 1.200000 Total energy: -351.319750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.319750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.667986 (E_RNA) where: Base-Base interactions energy: -234.629 where: short stacking energy: -102.247 Base-Backbone interact. energy: -0.425 local terms energy: -116.613631 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -31.025 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: 329 Temperature: 1.250000 Total energy: -336.577963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.577963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.730212 (E_RNA) where: Base-Base interactions energy: -230.307 where: short stacking energy: -103.045 Base-Backbone interact. energy: -0.135 local terms energy: -106.288407 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -30.271 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: 329 Temperature: 1.300000 Total energy: -345.349536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.349536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.485491 (E_RNA) where: Base-Base interactions energy: -229.338 where: short stacking energy: -104.370 Base-Backbone interact. energy: 0.315 local terms energy: -116.461719 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -37.743 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: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -319.461195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.461195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.517356 (E_RNA) where: Base-Base interactions energy: -235.715 where: short stacking energy: -99.638 Base-Backbone interact. energy: -0.005 local terms energy: -83.796804 where: bonds (distance) C4'-P energy: -9.778 bonds (distance) P-C4' energy: -12.336 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -30.622 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -402.402067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.402067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.629711 (E_RNA) where: Base-Base interactions energy: -280.535 where: short stacking energy: -120.107 Base-Backbone interact. energy: -0.581 local terms energy: -121.513808 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -32.630 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: 330 Temperature: 0.950000 Total energy: -389.927286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.927286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.974541 (E_RNA) where: Base-Base interactions energy: -269.733 where: short stacking energy: -118.970 Base-Backbone interact. energy: -0.844 local terms energy: -119.398047 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -381.848345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.848345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.059034 (E_RNA) where: Base-Base interactions energy: -265.275 where: short stacking energy: -116.704 Base-Backbone interact. energy: -0.219 local terms energy: -116.565145 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -32.886 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -365.481281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.481281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.807469 (E_RNA) where: Base-Base interactions energy: -250.931 where: short stacking energy: -111.954 Base-Backbone interact. energy: -0.247 local terms energy: -114.630204 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -33.186 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -369.350353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.350353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.222770 (E_RNA) where: Base-Base interactions energy: -250.166 where: short stacking energy: -113.014 Base-Backbone interact. energy: -0.106 local terms energy: -119.951426 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -34.848 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: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -358.049175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.049175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.228198 (E_RNA) where: Base-Base interactions energy: -242.794 where: short stacking energy: -113.131 Base-Backbone interact. energy: 0.004 local terms energy: -115.438037 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -29.259 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: 330 Temperature: 1.200000 Total energy: -342.167967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.167967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.305537 (E_RNA) where: Base-Base interactions energy: -247.658 where: short stacking energy: -103.323 Base-Backbone interact. energy: -0.031 local terms energy: -94.616528 where: bonds (distance) C4'-P energy: -12.373 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -7.235 tors. eta vs tors. theta energy: -31.665 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -350.568671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.568671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.939623 (E_RNA) where: Base-Base interactions energy: -241.825 where: short stacking energy: -112.536 Base-Backbone interact. energy: -0.013 local terms energy: -109.101454 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -31.451 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -340.549922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.549922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.058355 (E_RNA) where: Base-Base interactions energy: -245.299 where: short stacking energy: -105.195 Base-Backbone interact. energy: 0.075 local terms energy: -95.834247 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -29.522 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: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -324.671578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.671578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.893011 (E_RNA) where: Base-Base interactions energy: -223.576 where: short stacking energy: -96.210 Base-Backbone interact. energy: 0.254 local terms energy: -101.570990 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -29.625 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -394.658429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.658429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.858178 (E_RNA) where: Base-Base interactions energy: -266.084 where: short stacking energy: -113.783 Base-Backbone interact. energy: -0.196 local terms energy: -128.578132 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -36.258 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: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -385.861834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.861834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.050276 (E_RNA) where: Base-Base interactions energy: -261.934 where: short stacking energy: -124.774 Base-Backbone interact. energy: -0.166 local terms energy: -123.950312 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -36.163 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: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -373.463820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.463820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.505154 (E_RNA) where: Base-Base interactions energy: -254.383 where: short stacking energy: -112.201 Base-Backbone interact. energy: -0.455 local terms energy: -118.667627 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -32.633 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -360.617009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.617009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.982001 (E_RNA) where: Base-Base interactions energy: -244.726 where: short stacking energy: -102.576 Base-Backbone interact. energy: -0.158 local terms energy: -116.097378 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -369.029010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.029010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.126587 (E_RNA) where: Base-Base interactions energy: -242.726 where: short stacking energy: -107.543 Base-Backbone interact. energy: -0.082 local terms energy: -126.318197 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -34.729 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -352.748346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.748346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.979913 (E_RNA) where: Base-Base interactions energy: -246.088 where: short stacking energy: -102.500 Base-Backbone interact. energy: -0.075 local terms energy: -106.816850 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -32.976 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: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -341.217484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.217484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.463556 (E_RNA) where: Base-Base interactions energy: -242.459 where: short stacking energy: -108.436 Base-Backbone interact. energy: -0.186 local terms energy: -98.818383 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -335.507865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.507865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.757900 (E_RNA) where: Base-Base interactions energy: -233.672 where: short stacking energy: -104.013 Base-Backbone interact. energy: -0.008 local terms energy: -102.077489 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -31.312 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -336.351340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.351340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.703026 (E_RNA) where: Base-Base interactions energy: -230.986 where: short stacking energy: -103.382 Base-Backbone interact. energy: -0.590 local terms energy: -105.126797 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -32.579 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: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -336.365972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.365972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.606269 (E_RNA) where: Base-Base interactions energy: -240.219 where: short stacking energy: -104.256 Base-Backbone interact. energy: -0.307 local terms energy: -96.080067 where: bonds (distance) C4'-P energy: -9.375 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -33.068 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: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -399.139844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.139844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.413815 (E_RNA) where: Base-Base interactions energy: -274.931 where: short stacking energy: -121.681 Base-Backbone interact. energy: -0.003 local terms energy: -124.480189 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -387.983494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.983494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.356090 (E_RNA) where: Base-Base interactions energy: -267.075 where: short stacking energy: -116.794 Base-Backbone interact. energy: -0.006 local terms energy: -121.275178 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -379.444738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.444738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.519776 (E_RNA) where: Base-Base interactions energy: -257.039 where: short stacking energy: -116.897 Base-Backbone interact. energy: -0.450 local terms energy: -122.031064 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -35.114 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: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -375.213580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.213580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.351139 (E_RNA) where: Base-Base interactions energy: -254.127 where: short stacking energy: -115.637 Base-Backbone interact. energy: -0.673 local terms energy: -120.550929 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -372.368713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.368713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.661652 (E_RNA) where: Base-Base interactions energy: -257.331 where: short stacking energy: -112.424 Base-Backbone interact. energy: -0.769 local terms energy: -114.561871 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -35.447 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: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -366.170495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.170495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.456700 (E_RNA) where: Base-Base interactions energy: -248.824 where: short stacking energy: -110.294 Base-Backbone interact. energy: -0.280 local terms energy: -117.352332 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -35.220 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: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -330.220208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.220208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.439882 (E_RNA) where: Base-Base interactions energy: -227.551 where: short stacking energy: -103.461 Base-Backbone interact. energy: -0.106 local terms energy: -102.782374 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -27.767 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -338.804154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.804154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.804154 (E_RNA) where: Base-Base interactions energy: -243.667 where: short stacking energy: -107.885 Base-Backbone interact. energy: -0.796 local terms energy: -94.340890 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -13.358 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -30.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -319.341588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.341588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.507911 (E_RNA) where: Base-Base interactions energy: -216.987 where: short stacking energy: -97.664 Base-Backbone interact. energy: -0.492 local terms energy: -102.029082 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -26.568 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -323.189244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.189244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.233834 (E_RNA) where: Base-Base interactions energy: -226.916 where: short stacking energy: -102.809 Base-Backbone interact. energy: -0.098 local terms energy: -96.220208 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -27.321 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -388.416404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.416404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.539748 (E_RNA) where: Base-Base interactions energy: -260.663 where: short stacking energy: -115.152 Base-Backbone interact. energy: -0.006 local terms energy: -127.870103 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -391.590976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.590976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.756062 (E_RNA) where: Base-Base interactions energy: -263.067 where: short stacking energy: -120.691 Base-Backbone interact. energy: 0.582 local terms energy: -129.270951 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -380.558335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.558335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.673001 (E_RNA) where: Base-Base interactions energy: -266.162 where: short stacking energy: -108.116 Base-Backbone interact. energy: -0.665 local terms energy: -113.846660 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -32.113 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: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -373.992455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.992455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.112387 (E_RNA) where: Base-Base interactions energy: -261.204 where: short stacking energy: -115.429 Base-Backbone interact. energy: -0.844 local terms energy: -112.064098 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -30.568 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: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -355.820606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.820606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.926011 (E_RNA) where: Base-Base interactions energy: -247.576 where: short stacking energy: -100.821 Base-Backbone interact. energy: -0.509 local terms energy: -107.840515 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -362.656067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.656067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.808528 (E_RNA) where: Base-Base interactions energy: -249.801 where: short stacking energy: -110.409 Base-Backbone interact. energy: -0.078 local terms energy: -112.929711 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -33.847 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -344.991769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.991769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.023783 (E_RNA) where: Base-Base interactions energy: -229.769 where: short stacking energy: -105.753 Base-Backbone interact. energy: -0.287 local terms energy: -114.968189 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -34.795 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -333.212706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.212706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.321523 (E_RNA) where: Base-Base interactions energy: -227.479 where: short stacking energy: -97.287 Base-Backbone interact. energy: -0.072 local terms energy: -105.770774 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -30.205 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -330.014508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.014508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.087768 (E_RNA) where: Base-Base interactions energy: -230.703 where: short stacking energy: -102.494 Base-Backbone interact. energy: -0.088 local terms energy: -99.296588 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -27.363 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: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -320.639922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.639922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.181449 (E_RNA) where: Base-Base interactions energy: -214.003 where: short stacking energy: -98.089 Base-Backbone interact. energy: -0.086 local terms energy: -107.092619 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -28.275 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: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -389.421387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.421387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.698624 (E_RNA) where: Base-Base interactions energy: -271.633 where: short stacking energy: -118.785 Base-Backbone interact. energy: -0.101 local terms energy: -117.964559 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -32.506 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: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -389.430074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.430074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.430074 (E_RNA) where: Base-Base interactions energy: -261.975 where: short stacking energy: -122.266 Base-Backbone interact. energy: -0.593 local terms energy: -126.862452 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -377.938382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.938382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.001259 (E_RNA) where: Base-Base interactions energy: -249.347 where: short stacking energy: -112.936 Base-Backbone interact. energy: -0.842 local terms energy: -127.813012 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -366.771294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.771294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.120759 (E_RNA) where: Base-Base interactions energy: -257.886 where: short stacking energy: -108.115 Base-Backbone interact. energy: 0.406 local terms energy: -109.640416 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -32.939 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: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -355.981156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.981156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.377129 (E_RNA) where: Base-Base interactions energy: -245.109 where: short stacking energy: -113.060 Base-Backbone interact. energy: -0.002 local terms energy: -111.266447 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -35.845 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: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -358.296005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.296005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.998398 (E_RNA) where: Base-Base interactions energy: -253.746 where: short stacking energy: -114.599 Base-Backbone interact. energy: 0.159 local terms energy: -105.410750 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -334.941243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.941243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.115714 (E_RNA) where: Base-Base interactions energy: -224.284 where: short stacking energy: -97.974 Base-Backbone interact. energy: -0.001 local terms energy: -110.830956 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -32.797 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: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -352.029994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.029994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.037831 (E_RNA) where: Base-Base interactions energy: -240.476 where: short stacking energy: -106.292 Base-Backbone interact. energy: -0.178 local terms energy: -111.383001 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -32.145 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -333.541524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.541524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.058601 (E_RNA) where: Base-Base interactions energy: -231.315 where: short stacking energy: -99.154 Base-Backbone interact. energy: -0.014 local terms energy: -102.729670 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -11.559 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -30.650 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -332.840644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.840644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.314859 (E_RNA) where: Base-Base interactions energy: -225.236 where: short stacking energy: -98.157 Base-Backbone interact. energy: -0.039 local terms energy: -108.040651 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -385.719664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.719664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.007841 (E_RNA) where: Base-Base interactions energy: -261.030 where: short stacking energy: -117.273 Base-Backbone interact. energy: -0.172 local terms energy: -124.806201 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -34.531 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -391.759319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.759319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.878612 (E_RNA) where: Base-Base interactions energy: -265.950 where: short stacking energy: -123.675 Base-Backbone interact. energy: -0.825 local terms energy: -125.103207 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -38.007 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: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -378.089133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.089133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.316483 (E_RNA) where: Base-Base interactions energy: -266.800 where: short stacking energy: -112.196 Base-Backbone interact. energy: -0.608 local terms energy: -110.908605 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -33.118 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: 335 Temperature: 1.050000 Total energy: -362.372131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.372131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.630917 (E_RNA) where: Base-Base interactions energy: -250.292 where: short stacking energy: -104.522 Base-Backbone interact. energy: -0.377 local terms energy: -111.962007 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -31.922 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: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -363.022162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.022162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.082822 (E_RNA) where: Base-Base interactions energy: -250.405 where: short stacking energy: -107.325 Base-Backbone interact. energy: 1.633 local terms energy: -114.311020 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -33.522 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -353.189568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.189568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.468182 (E_RNA) where: Base-Base interactions energy: -240.787 where: short stacking energy: -105.068 Base-Backbone interact. energy: -0.014 local terms energy: -112.667422 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -32.272 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: 335 Temperature: 1.200000 Total energy: -356.421518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.421518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.678134 (E_RNA) where: Base-Base interactions energy: -244.423 where: short stacking energy: -103.402 Base-Backbone interact. energy: -0.102 local terms energy: -112.153876 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -34.004 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -348.782778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.782778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.041029 (E_RNA) where: Base-Base interactions energy: -232.216 where: short stacking energy: -101.712 Base-Backbone interact. energy: -0.002 local terms energy: -116.823251 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -33.316 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: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -338.429762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.429762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.658971 (E_RNA) where: Base-Base interactions energy: -234.364 where: short stacking energy: -107.717 Base-Backbone interact. energy: -1.131 local terms energy: -103.164700 where: bonds (distance) C4'-P energy: -8.950 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -32.493 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -324.737668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.737668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.073620 (E_RNA) where: Base-Base interactions energy: -227.177 where: short stacking energy: -87.216 Base-Backbone interact. energy: -0.067 local terms energy: -97.830228 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -28.994 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: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -391.939669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.939669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.176630 (E_RNA) where: Base-Base interactions energy: -265.818 where: short stacking energy: -121.580 Base-Backbone interact. energy: -1.623 local terms energy: -124.735328 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -387.292451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.292451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.378399 (E_RNA) where: Base-Base interactions energy: -259.884 where: short stacking energy: -108.764 Base-Backbone interact. energy: -0.701 local terms energy: -126.793925 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -33.252 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -394.261924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.261924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.317040 (E_RNA) where: Base-Base interactions energy: -265.927 where: short stacking energy: -119.681 Base-Backbone interact. energy: -0.634 local terms energy: -127.756165 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -32.028 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: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -365.220738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.220738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.435784 (E_RNA) where: Base-Base interactions energy: -244.250 where: short stacking energy: -107.424 Base-Backbone interact. energy: -0.114 local terms energy: -121.071492 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -34.111 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -345.802046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.802046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.033886 (E_RNA) where: Base-Base interactions energy: -241.308 where: short stacking energy: -96.557 Base-Backbone interact. energy: -0.128 local terms energy: -104.597174 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -26.933 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: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -351.933755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.933755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.119152 (E_RNA) where: Base-Base interactions energy: -241.972 where: short stacking energy: -102.816 Base-Backbone interact. energy: -0.001 local terms energy: -110.145855 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -32.974 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: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -350.396287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.396287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.516011 (E_RNA) where: Base-Base interactions energy: -232.493 where: short stacking energy: -109.920 Base-Backbone interact. energy: -1.176 local terms energy: -116.846647 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -33.627 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -336.815886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.815886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.926687 (E_RNA) where: Base-Base interactions energy: -231.322 where: short stacking energy: -104.984 Base-Backbone interact. energy: -0.140 local terms energy: -105.463959 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -29.573 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -343.241018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.241018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.404846 (E_RNA) where: Base-Base interactions energy: -231.325 where: short stacking energy: -102.832 Base-Backbone interact. energy: -0.637 local terms energy: -111.443148 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -29.562 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: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -335.087753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.087753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.227517 (E_RNA) where: Base-Base interactions energy: -223.739 where: short stacking energy: -95.271 Base-Backbone interact. energy: -0.016 local terms energy: -111.472582 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -30.957 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -392.668059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.668059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.806355 (E_RNA) where: Base-Base interactions energy: -274.126 where: short stacking energy: -114.253 Base-Backbone interact. energy: -0.405 local terms energy: -118.275263 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -390.002782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.002782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.193134 (E_RNA) where: Base-Base interactions energy: -271.844 where: short stacking energy: -115.797 Base-Backbone interact. energy: -0.000 local terms energy: -118.348995 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -33.065 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: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -368.097077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.097077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.607188 (E_RNA) where: Base-Base interactions energy: -252.875 where: short stacking energy: -107.094 Base-Backbone interact. energy: -0.719 local terms energy: -115.012745 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -36.672 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -369.933206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.933206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.046120 (E_RNA) where: Base-Base interactions energy: -249.470 where: short stacking energy: -112.503 Base-Backbone interact. energy: -0.175 local terms energy: -120.400914 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -371.637651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.637651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.760379 (E_RNA) where: Base-Base interactions energy: -252.819 where: short stacking energy: -113.458 Base-Backbone interact. energy: -0.792 local terms energy: -118.149515 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -358.335519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.335519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.335878 (E_RNA) where: Base-Base interactions energy: -247.311 where: short stacking energy: -109.664 Base-Backbone interact. energy: -0.158 local terms energy: -110.867451 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -346.288740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.288740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.396378 (E_RNA) where: Base-Base interactions energy: -246.823 where: short stacking energy: -112.021 Base-Backbone interact. energy: -0.465 local terms energy: -99.107863 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -29.963 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -351.117712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.117712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.244979 (E_RNA) where: Base-Base interactions energy: -241.549 where: short stacking energy: -101.585 Base-Backbone interact. energy: -0.009 local terms energy: -109.687275 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -33.538 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -325.961692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.961692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.989428 (E_RNA) where: Base-Base interactions energy: -226.222 where: short stacking energy: -91.234 Base-Backbone interact. energy: -1.425 local terms energy: -98.341959 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -14.530 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -30.599 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -325.835817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.835817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.540414 (E_RNA) where: Base-Base interactions energy: -220.834 where: short stacking energy: -100.860 Base-Backbone interact. energy: -0.244 local terms energy: -105.461796 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -30.973 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: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -388.923918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.923918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.123278 (E_RNA) where: Base-Base interactions energy: -265.405 where: short stacking energy: -116.839 Base-Backbone interact. energy: -0.039 local terms energy: -123.679583 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -36.976 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: 338 Temperature: 0.950000 Total energy: -379.965396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.965396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.019330 (E_RNA) where: Base-Base interactions energy: -255.847 where: short stacking energy: -114.980 Base-Backbone interact. energy: -0.663 local terms energy: -123.509566 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -32.077 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: 338 Temperature: 1.000000 Total energy: -383.786662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.786662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.072932 (E_RNA) where: Base-Base interactions energy: -259.743 where: short stacking energy: -118.385 Base-Backbone interact. energy: -0.005 local terms energy: -124.324690 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -35.082 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: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -362.004684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.004684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.199519 (E_RNA) where: Base-Base interactions energy: -250.565 where: short stacking energy: -108.028 Base-Backbone interact. energy: -0.069 local terms energy: -111.566030 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -30.944 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: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -363.542218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.542218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.580975 (E_RNA) where: Base-Base interactions energy: -245.194 where: short stacking energy: -109.915 Base-Backbone interact. energy: -0.057 local terms energy: -118.329470 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -341.991179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.991179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.185102 (E_RNA) where: Base-Base interactions energy: -241.933 where: short stacking energy: -108.628 Base-Backbone interact. energy: -0.010 local terms energy: -100.242006 where: bonds (distance) C4'-P energy: -11.958 bonds (distance) P-C4' energy: -9.279 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -31.753 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: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -343.637016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.637016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.202366 (E_RNA) where: Base-Base interactions energy: -234.846 where: short stacking energy: -100.882 Base-Backbone interact. energy: -0.314 local terms energy: -109.043248 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -31.192 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -337.407819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.407819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.266603 (E_RNA) where: Base-Base interactions energy: -232.172 where: short stacking energy: -92.361 Base-Backbone interact. energy: -0.327 local terms energy: -105.767107 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -32.234 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -327.987394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.987394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.373037 (E_RNA) where: Base-Base interactions energy: -218.800 where: short stacking energy: -92.710 Base-Backbone interact. energy: -0.113 local terms energy: -109.460667 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -26.859 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: 338 Temperature: 1.350000 Total energy: -335.353514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.353514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.392747 (E_RNA) where: Base-Base interactions energy: -241.156 where: short stacking energy: -109.481 Base-Backbone interact. energy: 0.570 local terms energy: -94.807108 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -13.088 flat angles P-C4'-P energy: -7.405 tors. eta vs tors. theta energy: -32.726 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -386.421916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.421916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.495016 (E_RNA) where: Base-Base interactions energy: -261.042 where: short stacking energy: -118.145 Base-Backbone interact. energy: -0.429 local terms energy: -125.023843 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -383.093561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.093561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.293722 (E_RNA) where: Base-Base interactions energy: -258.759 where: short stacking energy: -112.021 Base-Backbone interact. energy: -0.637 local terms energy: -123.898002 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -32.339 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -385.888831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.888831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.049482 (E_RNA) where: Base-Base interactions energy: -269.065 where: short stacking energy: -121.529 Base-Backbone interact. energy: 0.713 local terms energy: -117.696989 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -36.945 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: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -364.893180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.893180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.106716 (E_RNA) where: Base-Base interactions energy: -253.032 where: short stacking energy: -113.513 Base-Backbone interact. energy: -0.090 local terms energy: -111.984854 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -33.282 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -356.328918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.328918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.552309 (E_RNA) where: Base-Base interactions energy: -238.313 where: short stacking energy: -105.792 Base-Backbone interact. energy: -0.441 local terms energy: -117.798067 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -30.272 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -351.415387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.415387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.437380 (E_RNA) where: Base-Base interactions energy: -244.849 where: short stacking energy: -108.837 Base-Backbone interact. energy: -0.583 local terms energy: -106.005782 where: bonds (distance) C4'-P energy: -14.618 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -31.966 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -342.969720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.969720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.096429 (E_RNA) where: Base-Base interactions energy: -234.965 where: short stacking energy: -94.823 Base-Backbone interact. energy: -0.008 local terms energy: -108.123471 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -33.274 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: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -332.854261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.854261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.082406 (E_RNA) where: Base-Base interactions energy: -228.007 where: short stacking energy: -98.794 Base-Backbone interact. energy: -0.740 local terms energy: -104.335196 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -27.803 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: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -337.299345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.299345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.551552 (E_RNA) where: Base-Base interactions energy: -243.267 where: short stacking energy: -112.733 Base-Backbone interact. energy: -0.244 local terms energy: -94.040049 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -10.299 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -341.617484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.617484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.730300 (E_RNA) where: Base-Base interactions energy: -237.658 where: short stacking energy: -100.766 Base-Backbone interact. energy: -0.071 local terms energy: -104.001911 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -32.753 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: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -397.704644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.704644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.907998 (E_RNA) where: Base-Base interactions energy: -273.458 where: short stacking energy: -116.436 Base-Backbone interact. energy: -0.690 local terms energy: -123.759979 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -34.640 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: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -393.278011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.278011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.308490 (E_RNA) where: Base-Base interactions energy: -273.725 where: short stacking energy: -119.594 Base-Backbone interact. energy: -0.001 local terms energy: -119.583017 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -31.904 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -368.222304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.222304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.464941 (E_RNA) where: Base-Base interactions energy: -244.308 where: short stacking energy: -112.476 Base-Backbone interact. energy: -0.011 local terms energy: -124.145452 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -373.459287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.459287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.637243 (E_RNA) where: Base-Base interactions energy: -260.053 where: short stacking energy: -120.568 Base-Backbone interact. energy: -0.009 local terms energy: -113.575102 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -364.628263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.628263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.925040 (E_RNA) where: Base-Base interactions energy: -247.264 where: short stacking energy: -116.451 Base-Backbone interact. energy: -0.040 local terms energy: -117.620948 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -359.598737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.598737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.785274 (E_RNA) where: Base-Base interactions energy: -249.268 where: short stacking energy: -109.434 Base-Backbone interact. energy: 0.097 local terms energy: -110.613849 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -33.411 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -344.332952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.332952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.572390 (E_RNA) where: Base-Base interactions energy: -234.781 where: short stacking energy: -100.558 Base-Backbone interact. energy: -0.722 local terms energy: -109.068971 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -29.789 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: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -324.107183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.107183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.635172 (E_RNA) where: Base-Base interactions energy: -219.015 where: short stacking energy: -91.982 Base-Backbone interact. energy: -0.090 local terms energy: -105.530329 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -30.913 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -329.204054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.204054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.434414 (E_RNA) where: Base-Base interactions energy: -230.989 where: short stacking energy: -97.842 Base-Backbone interact. energy: -0.156 local terms energy: -98.289473 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -27.466 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -317.243477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.243477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.422561 (E_RNA) where: Base-Base interactions energy: -219.066 where: short stacking energy: -89.914 Base-Backbone interact. energy: -0.181 local terms energy: -98.175956 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -26.720 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -388.144786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.144786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.307662 (E_RNA) where: Base-Base interactions energy: -259.607 where: short stacking energy: -120.144 Base-Backbone interact. energy: -0.296 local terms energy: -128.404827 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -384.106332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.106332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.106332 (E_RNA) where: Base-Base interactions energy: -269.918 where: short stacking energy: -110.606 Base-Backbone interact. energy: -0.580 local terms energy: -113.608325 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -29.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -376.894299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.894299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.922182 (E_RNA) where: Base-Base interactions energy: -260.276 where: short stacking energy: -106.330 Base-Backbone interact. energy: 1.040 local terms energy: -117.686425 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -31.730 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -364.937625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.937625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.132602 (E_RNA) where: Base-Base interactions energy: -253.670 where: short stacking energy: -105.644 Base-Backbone interact. energy: -0.013 local terms energy: -111.449237 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -31.693 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: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -363.707610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.707610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.966735 (E_RNA) where: Base-Base interactions energy: -242.327 where: short stacking energy: -112.488 Base-Backbone interact. energy: -0.909 local terms energy: -120.730016 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -353.441353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.441353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.492010 (E_RNA) where: Base-Base interactions energy: -240.206 where: short stacking energy: -112.845 Base-Backbone interact. energy: -0.004 local terms energy: -113.282048 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -34.082 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -355.018592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.018592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.144925 (E_RNA) where: Base-Base interactions energy: -241.928 where: short stacking energy: -102.919 Base-Backbone interact. energy: -0.002 local terms energy: -113.214778 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -352.102594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.102594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.428740 (E_RNA) where: Base-Base interactions energy: -248.529 where: short stacking energy: -109.373 Base-Backbone interact. energy: -0.004 local terms energy: -103.895877 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -31.404 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: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -326.981491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.981491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.136095 (E_RNA) where: Base-Base interactions energy: -223.786 where: short stacking energy: -94.114 Base-Backbone interact. energy: -0.709 local terms energy: -103.641181 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: 1.155 (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: 341 Temperature: 1.350000 Total energy: -320.762213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.762213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.044011 (E_RNA) where: Base-Base interactions energy: -226.815 where: short stacking energy: -98.155 Base-Backbone interact. energy: -0.061 local terms energy: -94.167656 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -3.761 tors. eta vs tors. theta energy: -29.603 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -397.019438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.019438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.193155 (E_RNA) where: Base-Base interactions energy: -266.618 where: short stacking energy: -121.993 Base-Backbone interact. energy: -0.890 local terms energy: -129.685967 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -38.862 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: 342 Temperature: 0.950000 Total energy: -392.394846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.394846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.394846 (E_RNA) where: Base-Base interactions energy: -267.705 where: short stacking energy: -119.833 Base-Backbone interact. energy: -0.575 local terms energy: -124.115721 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -34.425 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -365.691432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.691432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.048319 (E_RNA) where: Base-Base interactions energy: -247.297 where: short stacking energy: -112.834 Base-Backbone interact. energy: -0.001 local terms energy: -118.749779 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -34.737 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -376.835563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.835563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.042339 (E_RNA) where: Base-Base interactions energy: -267.191 where: short stacking energy: -110.771 Base-Backbone interact. energy: -0.003 local terms energy: -109.847894 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -33.733 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -369.204672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.204672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.351047 (E_RNA) where: Base-Base interactions energy: -255.365 where: short stacking energy: -108.793 Base-Backbone interact. energy: -3.316 local terms energy: -110.670400 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -32.563 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: 342 Temperature: 1.150000 Total energy: -369.237412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.237412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.364346 (E_RNA) where: Base-Base interactions energy: -245.413 where: short stacking energy: -108.074 Base-Backbone interact. energy: -1.085 local terms energy: -122.866564 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -36.625 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: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -348.217603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.217603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.667282 (E_RNA) where: Base-Base interactions energy: -240.178 where: short stacking energy: -107.239 Base-Backbone interact. energy: 3.561 local terms energy: -112.050217 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -30.673 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: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -348.355676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.355676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.461606 (E_RNA) where: Base-Base interactions energy: -240.066 where: short stacking energy: -103.249 Base-Backbone interact. energy: -0.090 local terms energy: -108.305871 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -32.237 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: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -334.092503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.092503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.162337 (E_RNA) where: Base-Base interactions energy: -226.656 where: short stacking energy: -96.856 Base-Backbone interact. energy: -0.035 local terms energy: -107.471432 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -26.516 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -311.581531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.581531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.323921 (E_RNA) where: Base-Base interactions energy: -218.180 where: short stacking energy: -95.383 Base-Backbone interact. energy: -0.246 local terms energy: -93.897634 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -399.668877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.668877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.702726 (E_RNA) where: Base-Base interactions energy: -266.121 where: short stacking energy: -116.510 Base-Backbone interact. energy: -0.165 local terms energy: -133.416661 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -37.011 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: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -390.399684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.399684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.759510 (E_RNA) where: Base-Base interactions energy: -264.986 where: short stacking energy: -118.203 Base-Backbone interact. energy: -0.000 local terms energy: -125.773195 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -383.339214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.339214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.633922 (E_RNA) where: Base-Base interactions energy: -261.140 where: short stacking energy: -115.571 Base-Backbone interact. energy: -0.000 local terms energy: -122.493126 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -35.083 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -380.951223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.951223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.049652 (E_RNA) where: Base-Base interactions energy: -257.148 where: short stacking energy: -115.437 Base-Backbone interact. energy: -0.038 local terms energy: -123.863690 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -361.396093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.396093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.587957 (E_RNA) where: Base-Base interactions energy: -245.334 where: short stacking energy: -107.537 Base-Backbone interact. energy: -0.004 local terms energy: -116.250354 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -33.974 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: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -340.735232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.735232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.764368 (E_RNA) where: Base-Base interactions energy: -241.820 where: short stacking energy: -109.622 Base-Backbone interact. energy: 0.391 local terms energy: -99.335364 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -28.662 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -346.852932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.852932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.936053 (E_RNA) where: Base-Base interactions energy: -235.066 where: short stacking energy: -100.675 Base-Backbone interact. energy: 0.239 local terms energy: -112.109025 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -31.792 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: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -348.617875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.617875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.946571 (E_RNA) where: Base-Base interactions energy: -244.517 where: short stacking energy: -99.434 Base-Backbone interact. energy: -0.293 local terms energy: -104.136581 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -30.199 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: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -298.191287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.191287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.292905 (E_RNA) where: Base-Base interactions energy: -201.189 where: short stacking energy: -87.633 Base-Backbone interact. energy: -0.142 local terms energy: -97.962133 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -28.214 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -325.499635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.499635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.717802 (E_RNA) where: Base-Base interactions energy: -216.137 where: short stacking energy: -88.390 Base-Backbone interact. energy: -0.131 local terms energy: -109.450226 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -27.681 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -397.201607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.201607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.225402 (E_RNA) where: Base-Base interactions energy: -268.586 where: short stacking energy: -124.058 Base-Backbone interact. energy: -0.530 local terms energy: -128.109029 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -38.211 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: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -386.606163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.606163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.674689 (E_RNA) where: Base-Base interactions energy: -267.494 where: short stacking energy: -114.926 Base-Backbone interact. energy: -0.284 local terms energy: -118.896417 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -36.285 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: 344 Temperature: 1.000000 Total energy: -375.605835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.605835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.838143 (E_RNA) where: Base-Base interactions energy: -254.575 where: short stacking energy: -118.567 Base-Backbone interact. energy: -0.031 local terms energy: -121.232970 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -370.009202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.009202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.109801 (E_RNA) where: Base-Base interactions energy: -250.830 where: short stacking energy: -109.370 Base-Backbone interact. energy: -0.801 local terms energy: -118.478973 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -33.955 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: 344 Temperature: 1.100000 Total energy: -362.990634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.990634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.064045 (E_RNA) where: Base-Base interactions energy: -252.066 where: short stacking energy: -109.314 Base-Backbone interact. energy: -0.316 local terms energy: -110.682410 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -338.378527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.378527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.510765 (E_RNA) where: Base-Base interactions energy: -234.573 where: short stacking energy: -97.467 Base-Backbone interact. energy: -1.636 local terms energy: -102.301052 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -26.295 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: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -362.108901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.108901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.606298 (E_RNA) where: Base-Base interactions energy: -251.206 where: short stacking energy: -107.999 Base-Backbone interact. energy: -0.353 local terms energy: -111.046576 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -35.054 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -333.046854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.046854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.266271 (E_RNA) where: Base-Base interactions energy: -225.432 where: short stacking energy: -104.395 Base-Backbone interact. energy: -0.666 local terms energy: -107.168001 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -29.669 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: 344 Temperature: 1.300000 Total energy: -339.906515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.906515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.582954 (E_RNA) where: Base-Base interactions energy: -225.951 where: short stacking energy: -101.637 Base-Backbone interact. energy: 0.537 local terms energy: -115.168538 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -32.125 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -323.626005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.626005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.026450 (E_RNA) where: Base-Base interactions energy: -238.706 where: short stacking energy: -104.101 Base-Backbone interact. energy: -0.014 local terms energy: -85.306159 where: bonds (distance) C4'-P energy: -4.567 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -28.222 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: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -397.163336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.163336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.365781 (E_RNA) where: Base-Base interactions energy: -270.884 where: short stacking energy: -119.874 Base-Backbone interact. energy: -0.619 local terms energy: -125.862845 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -38.018 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: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -384.232742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.232742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.399556 (E_RNA) where: Base-Base interactions energy: -258.465 where: short stacking energy: -120.343 Base-Backbone interact. energy: -0.050 local terms energy: -125.884374 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -35.922 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: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -377.354422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.354422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.364007 (E_RNA) where: Base-Base interactions energy: -256.100 where: short stacking energy: -117.759 Base-Backbone interact. energy: -0.005 local terms energy: -121.258945 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -34.544 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: 345 Temperature: 1.050000 Total energy: -373.008204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.008204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.082467 (E_RNA) where: Base-Base interactions energy: -250.748 where: short stacking energy: -112.855 Base-Backbone interact. energy: -0.436 local terms energy: -121.898870 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -36.244 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: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -361.712492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.712492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.998028 (E_RNA) where: Base-Base interactions energy: -251.157 where: short stacking energy: -114.633 Base-Backbone interact. energy: -0.087 local terms energy: -110.754147 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -33.705 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -353.977427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.977427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.409437 (E_RNA) where: Base-Base interactions energy: -240.135 where: short stacking energy: -111.563 Base-Backbone interact. energy: -0.176 local terms energy: -114.098859 where: bonds (distance) C4'-P energy: -11.574 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -358.476083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.476083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.791757 (E_RNA) where: Base-Base interactions energy: -244.114 where: short stacking energy: -110.255 Base-Backbone interact. energy: -1.373 local terms energy: -113.304924 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -33.913 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -346.397543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.397543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.706976 (E_RNA) where: Base-Base interactions energy: -232.765 where: short stacking energy: -102.596 Base-Backbone interact. energy: -0.105 local terms energy: -113.837013 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -32.562 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: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -328.977735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.977735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.444344 (E_RNA) where: Base-Base interactions energy: -224.272 where: short stacking energy: -97.751 Base-Backbone interact. energy: -0.937 local terms energy: -104.235002 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -30.364 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -324.232031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.232031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.001696 (E_RNA) where: Base-Base interactions energy: -217.606 where: short stacking energy: -98.286 Base-Backbone interact. energy: -0.419 local terms energy: -106.976211 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -31.338 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -395.499457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.499457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.729708 (E_RNA) where: Base-Base interactions energy: -268.234 where: short stacking energy: -121.449 Base-Backbone interact. energy: -2.436 local terms energy: -125.059272 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -387.891798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.891798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.109897 (E_RNA) where: Base-Base interactions energy: -263.863 where: short stacking energy: -118.565 Base-Backbone interact. energy: -0.241 local terms energy: -124.006076 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -376.337933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.337933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.679315 (E_RNA) where: Base-Base interactions energy: -259.506 where: short stacking energy: -112.730 Base-Backbone interact. energy: -0.549 local terms energy: -116.624345 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -33.658 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: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -371.220881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.220881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.328189 (E_RNA) where: Base-Base interactions energy: -252.319 where: short stacking energy: -117.258 Base-Backbone interact. energy: -0.225 local terms energy: -118.784294 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -36.345 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: 346 Temperature: 1.100000 Total energy: -348.595251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.595251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.890652 (E_RNA) where: Base-Base interactions energy: -234.714 where: short stacking energy: -102.949 Base-Backbone interact. energy: -0.001 local terms energy: -114.175366 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -31.745 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: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -360.209773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.209773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.433037 (E_RNA) where: Base-Base interactions energy: -246.602 where: short stacking energy: -113.188 Base-Backbone interact. energy: -0.000 local terms energy: -113.830676 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -32.217 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -353.428952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.428952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.710683 (E_RNA) where: Base-Base interactions energy: -244.606 where: short stacking energy: -117.981 Base-Backbone interact. energy: -0.177 local terms energy: -108.927886 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -329.606316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.606316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.069976 (E_RNA) where: Base-Base interactions energy: -227.513 where: short stacking energy: -99.683 Base-Backbone interact. energy: -0.799 local terms energy: -101.758223 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -29.658 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: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -338.309242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.309242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.705710 (E_RNA) where: Base-Base interactions energy: -232.310 where: short stacking energy: -100.379 Base-Backbone interact. energy: -0.272 local terms energy: -106.123416 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -282.655665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.655665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.585311 (E_RNA) where: Base-Base interactions energy: -197.894 where: short stacking energy: -81.014 Base-Backbone interact. energy: -0.263 local terms energy: -87.428837 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -13.979 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -23.266 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -388.994075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.994075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.284050 (E_RNA) where: Base-Base interactions energy: -262.214 where: short stacking energy: -126.002 Base-Backbone interact. energy: -0.364 local terms energy: -126.705872 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -401.475835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.475835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.600144 (E_RNA) where: Base-Base interactions energy: -280.380 where: short stacking energy: -119.467 Base-Backbone interact. energy: -1.863 local terms energy: -119.356689 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -38.240 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: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -393.582426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.582426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.098219 (E_RNA) where: Base-Base interactions energy: -272.145 where: short stacking energy: -125.030 Base-Backbone interact. energy: -0.992 local terms energy: -120.961295 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -36.054 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: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -360.843596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.843596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.025865 (E_RNA) where: Base-Base interactions energy: -246.881 where: short stacking energy: -114.477 Base-Backbone interact. energy: -0.666 local terms energy: -113.479012 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -360.201510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.201510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.285688 (E_RNA) where: Base-Base interactions energy: -250.224 where: short stacking energy: -119.530 Base-Backbone interact. energy: -1.510 local terms energy: -108.551637 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -355.891205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.891205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.295846 (E_RNA) where: Base-Base interactions energy: -246.961 where: short stacking energy: -109.087 Base-Backbone interact. energy: -0.022 local terms energy: -109.312063 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -32.407 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -347.253179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.253179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.401824 (E_RNA) where: Base-Base interactions energy: -241.469 where: short stacking energy: -99.012 Base-Backbone interact. energy: -0.034 local terms energy: -105.899509 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -36.557 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: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -349.470106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.470106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.729318 (E_RNA) where: Base-Base interactions energy: -240.030 where: short stacking energy: -100.208 Base-Backbone interact. energy: -0.157 local terms energy: -109.541702 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -29.029 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -331.219055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.219055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.353597 (E_RNA) where: Base-Base interactions energy: -234.745 where: short stacking energy: -101.316 Base-Backbone interact. energy: -0.355 local terms energy: -96.253286 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -27.957 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: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -319.469103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.469103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.890543 (E_RNA) where: Base-Base interactions energy: -220.400 where: short stacking energy: -100.271 Base-Backbone interact. energy: -0.383 local terms energy: -99.107001 where: bonds (distance) C4'-P energy: -10.551 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -29.395 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -389.621333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.621333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.748863 (E_RNA) where: Base-Base interactions energy: -264.271 where: short stacking energy: -122.963 Base-Backbone interact. energy: -0.582 local terms energy: -124.896018 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -381.007497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.007497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.061037 (E_RNA) where: Base-Base interactions energy: -259.190 where: short stacking energy: -116.239 Base-Backbone interact. energy: -0.031 local terms energy: -121.839788 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -34.673 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: 348 Temperature: 1.000000 Total energy: -379.033039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.033039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.247091 (E_RNA) where: Base-Base interactions energy: -260.378 where: short stacking energy: -116.760 Base-Backbone interact. energy: 0.532 local terms energy: -119.401101 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -35.290 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: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -364.295069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.295069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.330294 (E_RNA) where: Base-Base interactions energy: -245.595 where: short stacking energy: -104.592 Base-Backbone interact. energy: -0.757 local terms energy: -117.978776 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -34.920 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: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -365.786716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.786716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.118110 (E_RNA) where: Base-Base interactions energy: -250.847 where: short stacking energy: -117.583 Base-Backbone interact. energy: -0.005 local terms energy: -115.265992 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -345.819696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.819696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.990453 (E_RNA) where: Base-Base interactions energy: -238.162 where: short stacking energy: -106.535 Base-Backbone interact. energy: -0.868 local terms energy: -106.959922 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -345.218730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.218730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.435279 (E_RNA) where: Base-Base interactions energy: -241.801 where: short stacking energy: -102.255 Base-Backbone interact. energy: -0.359 local terms energy: -103.274995 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -29.586 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -355.695987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.695987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.784074 (E_RNA) where: Base-Base interactions energy: -236.678 where: short stacking energy: -103.020 Base-Backbone interact. energy: -0.478 local terms energy: -118.628601 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -29.702 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -339.274148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.274148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.310571 (E_RNA) where: Base-Base interactions energy: -236.802 where: short stacking energy: -90.419 Base-Backbone interact. energy: -0.066 local terms energy: -102.443316 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -26.888 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -327.882194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.882194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.955542 (E_RNA) where: Base-Base interactions energy: -214.487 where: short stacking energy: -92.859 Base-Backbone interact. energy: -0.005 local terms energy: -114.463911 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -27.953 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -397.274747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.274747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.356685 (E_RNA) where: Base-Base interactions energy: -268.439 where: short stacking energy: -121.384 Base-Backbone interact. energy: -0.157 local terms energy: -128.760312 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -35.132 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: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -384.936550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.936550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.073440 (E_RNA) where: Base-Base interactions energy: -266.483 where: short stacking energy: -118.186 Base-Backbone interact. energy: -0.029 local terms energy: -118.561696 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -35.607 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: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -381.439788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.439788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.492970 (E_RNA) where: Base-Base interactions energy: -261.566 where: short stacking energy: -119.653 Base-Backbone interact. energy: -0.002 local terms energy: -119.925615 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -385.735909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.735909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.970034 (E_RNA) where: Base-Base interactions energy: -260.336 where: short stacking energy: -117.836 Base-Backbone interact. energy: -0.160 local terms energy: -125.474175 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -35.219 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: 349 Temperature: 1.100000 Total energy: -364.123139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.123139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.440794 (E_RNA) where: Base-Base interactions energy: -252.474 where: short stacking energy: -113.541 Base-Backbone interact. energy: -0.094 local terms energy: -111.872221 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -33.525 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: 349 Temperature: 1.150000 Total energy: -350.573675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.573675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.111378 (E_RNA) where: Base-Base interactions energy: -236.241 where: short stacking energy: -107.618 Base-Backbone interact. energy: -0.483 local terms energy: -114.387420 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -30.230 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -342.195448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.195448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.336522 (E_RNA) where: Base-Base interactions energy: -230.779 where: short stacking energy: -102.149 Base-Backbone interact. energy: -0.648 local terms energy: -110.908769 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -31.311 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: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -346.045268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.045268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.225988 (E_RNA) where: Base-Base interactions energy: -235.985 where: short stacking energy: -103.033 Base-Backbone interact. energy: -0.016 local terms energy: -110.225828 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -33.598 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: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -318.559466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.559466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.770143 (E_RNA) where: Base-Base interactions energy: -239.705 where: short stacking energy: -103.573 Base-Backbone interact. energy: -0.102 local terms energy: -79.963237 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -10.826 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -26.760 Dist. restrs. and SS energy: 1.211 (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: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -316.772809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.772809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.977689 (E_RNA) where: Base-Base interactions energy: -210.507 where: short stacking energy: -90.583 Base-Backbone interact. energy: 0.888 local terms energy: -107.358547 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -28.817 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -395.285900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.285900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.396992 (E_RNA) where: Base-Base interactions energy: -265.435 where: short stacking energy: -115.544 Base-Backbone interact. energy: 0.003 local terms energy: -129.965227 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -380.580443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.580443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.750633 (E_RNA) where: Base-Base interactions energy: -262.461 where: short stacking energy: -109.478 Base-Backbone interact. energy: -0.218 local terms energy: -118.071694 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -35.563 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: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -370.947619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.947619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.083384 (E_RNA) where: Base-Base interactions energy: -247.718 where: short stacking energy: -109.046 Base-Backbone interact. energy: -0.006 local terms energy: -123.359614 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -35.891 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: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -374.748995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.748995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.132582 (E_RNA) where: Base-Base interactions energy: -256.086 where: short stacking energy: -114.681 Base-Backbone interact. energy: -0.401 local terms energy: -118.645289 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -36.433 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -357.639331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.639331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.855205 (E_RNA) where: Base-Base interactions energy: -239.270 where: short stacking energy: -105.093 Base-Backbone interact. energy: -0.223 local terms energy: -118.362261 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -32.402 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -347.567553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.567553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.845805 (E_RNA) where: Base-Base interactions energy: -233.895 where: short stacking energy: -108.243 Base-Backbone interact. energy: -0.637 local terms energy: -113.313269 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -30.952 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -355.595194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.595194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.011228 (E_RNA) where: Base-Base interactions energy: -244.554 where: short stacking energy: -104.636 Base-Backbone interact. energy: -0.170 local terms energy: -111.287609 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -29.076 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -324.169430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.169430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.583904 (E_RNA) where: Base-Base interactions energy: -221.291 where: short stacking energy: -97.204 Base-Backbone interact. energy: 1.915 local terms energy: -106.208079 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -29.867 Dist. restrs. and SS energy: 1.414 (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: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -342.925002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.925002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.011673 (E_RNA) where: Base-Base interactions energy: -235.453 where: short stacking energy: -105.648 Base-Backbone interact. energy: 1.005 local terms energy: -108.563220 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -30.541 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -328.360173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.360173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.132745 (E_RNA) where: Base-Base interactions energy: -219.909 where: short stacking energy: -95.227 Base-Backbone interact. energy: -0.002 local terms energy: -109.221667 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -34.015 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -395.901426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.901426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.966648 (E_RNA) where: Base-Base interactions energy: -265.489 where: short stacking energy: -121.896 Base-Backbone interact. energy: -0.412 local terms energy: -130.065230 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -380.747671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.747671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.846568 (E_RNA) where: Base-Base interactions energy: -259.497 where: short stacking energy: -121.215 Base-Backbone interact. energy: -0.048 local terms energy: -121.301614 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -39.668 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: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -383.866259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.866259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.969349 (E_RNA) where: Base-Base interactions energy: -253.939 where: short stacking energy: -115.075 Base-Backbone interact. energy: 0.209 local terms energy: -130.238777 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -35.886 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: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -373.889771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.889771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.992628 (E_RNA) where: Base-Base interactions energy: -247.008 where: short stacking energy: -117.104 Base-Backbone interact. energy: -0.576 local terms energy: -126.409229 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -364.336145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.336145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.825332 (E_RNA) where: Base-Base interactions energy: -250.225 where: short stacking energy: -110.714 Base-Backbone interact. energy: -0.362 local terms energy: -114.239136 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -32.531 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -355.623453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.623453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.214039 (E_RNA) where: Base-Base interactions energy: -246.531 where: short stacking energy: -102.510 Base-Backbone interact. energy: -0.208 local terms energy: -109.475654 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -30.904 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -344.435001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.435001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.485528 (E_RNA) where: Base-Base interactions energy: -232.720 where: short stacking energy: -102.663 Base-Backbone interact. energy: -0.046 local terms energy: -111.719592 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -33.168 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: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -339.947538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.947538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.118315 (E_RNA) where: Base-Base interactions energy: -232.626 where: short stacking energy: -104.394 Base-Backbone interact. energy: -0.033 local terms energy: -107.459289 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -32.069 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -336.332572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.332572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.860735 (E_RNA) where: Base-Base interactions energy: -227.103 where: short stacking energy: -98.280 Base-Backbone interact. energy: -0.004 local terms energy: -109.753972 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -29.692 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: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -341.118911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.118911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.322152 (E_RNA) where: Base-Base interactions energy: -233.845 where: short stacking energy: -95.707 Base-Backbone interact. energy: -0.088 local terms energy: -107.389305 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -394.444221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.444221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.672384 (E_RNA) where: Base-Base interactions energy: -272.995 where: short stacking energy: -122.045 Base-Backbone interact. energy: -0.004 local terms energy: -121.672940 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -35.654 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: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -394.035717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.035717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.232553 (E_RNA) where: Base-Base interactions energy: -274.056 where: short stacking energy: -123.154 Base-Backbone interact. energy: -0.009 local terms energy: -120.167540 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -34.149 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: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -386.441401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.441401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.571789 (E_RNA) where: Base-Base interactions energy: -260.821 where: short stacking energy: -117.073 Base-Backbone interact. energy: -0.005 local terms energy: -125.745990 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -370.435978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.435978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.666383 (E_RNA) where: Base-Base interactions energy: -250.431 where: short stacking energy: -114.062 Base-Backbone interact. energy: -0.013 local terms energy: -120.222324 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -35.292 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: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -365.799218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.799218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.853379 (E_RNA) where: Base-Base interactions energy: -240.224 where: short stacking energy: -103.864 Base-Backbone interact. energy: -0.394 local terms energy: -125.235096 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -33.719 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: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -360.475521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.475521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.528947 (E_RNA) where: Base-Base interactions energy: -250.620 where: short stacking energy: -109.819 Base-Backbone interact. energy: -0.067 local terms energy: -109.842439 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -31.476 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: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -348.326802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.326802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.588030 (E_RNA) where: Base-Base interactions energy: -237.989 where: short stacking energy: -100.891 Base-Backbone interact. energy: -0.108 local terms energy: -110.490904 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -343.359578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.359578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.515819 (E_RNA) where: Base-Base interactions energy: -231.457 where: short stacking energy: -107.218 Base-Backbone interact. energy: -0.008 local terms energy: -112.051393 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -32.862 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -336.187258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.187258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.754794 (E_RNA) where: Base-Base interactions energy: -231.475 where: short stacking energy: -99.143 Base-Backbone interact. energy: -0.297 local terms energy: -104.983005 where: bonds (distance) C4'-P energy: -11.130 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -29.803 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -311.937991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.937991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.551661 (E_RNA) where: Base-Base interactions energy: -205.496 where: short stacking energy: -91.866 Base-Backbone interact. energy: -0.005 local terms energy: -107.050756 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -30.032 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: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -395.475155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.475155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.552167 (E_RNA) where: Base-Base interactions energy: -269.539 where: short stacking energy: -117.551 Base-Backbone interact. energy: -0.174 local terms energy: -125.838958 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -382.210578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.210578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.254681 (E_RNA) where: Base-Base interactions energy: -255.571 where: short stacking energy: -117.532 Base-Backbone interact. energy: -0.006 local terms energy: -126.677557 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -369.358592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.358592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.515964 (E_RNA) where: Base-Base interactions energy: -252.051 where: short stacking energy: -111.931 Base-Backbone interact. energy: -0.614 local terms energy: -116.850332 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -28.792 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -372.798172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.798172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.974578 (E_RNA) where: Base-Base interactions energy: -258.087 where: short stacking energy: -110.183 Base-Backbone interact. energy: -0.579 local terms energy: -114.308229 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -33.730 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -362.162077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.162077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.474161 (E_RNA) where: Base-Base interactions energy: -238.008 where: short stacking energy: -108.927 Base-Backbone interact. energy: -0.101 local terms energy: -124.365252 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -33.067 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -345.490001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.490001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.211654 (E_RNA) where: Base-Base interactions energy: -232.287 where: short stacking energy: -104.496 Base-Backbone interact. energy: -0.824 local terms energy: -113.100578 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -30.413 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -353.559989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.559989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.740898 (E_RNA) where: Base-Base interactions energy: -249.885 where: short stacking energy: -113.020 Base-Backbone interact. energy: -0.316 local terms energy: -103.540023 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -9.994 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -33.924 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -366.374096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.374096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.425815 (E_RNA) where: Base-Base interactions energy: -245.945 where: short stacking energy: -113.647 Base-Backbone interact. energy: -0.217 local terms energy: -120.263630 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -35.211 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -324.956815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.956815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.365468 (E_RNA) where: Base-Base interactions energy: -228.776 where: short stacking energy: -98.532 Base-Backbone interact. energy: -0.468 local terms energy: -96.121030 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -28.048 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -327.793901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.793901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.064922 (E_RNA) where: Base-Base interactions energy: -224.417 where: short stacking energy: -92.275 Base-Backbone interact. energy: -0.374 local terms energy: -103.274744 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -28.860 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -403.969531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.969531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.116841 (E_RNA) where: Base-Base interactions energy: -275.130 where: short stacking energy: -126.489 Base-Backbone interact. energy: -0.125 local terms energy: -128.861518 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -36.284 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: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -382.118632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.118632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.303304 (E_RNA) where: Base-Base interactions energy: -263.723 where: short stacking energy: -113.570 Base-Backbone interact. energy: -0.165 local terms energy: -118.415534 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -33.299 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: 354 Temperature: 1.000000 Total energy: -379.668277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.668277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.728074 (E_RNA) where: Base-Base interactions energy: -261.144 where: short stacking energy: -113.824 Base-Backbone interact. energy: -0.188 local terms energy: -118.396613 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -35.680 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: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -380.719206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.719206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.768834 (E_RNA) where: Base-Base interactions energy: -261.075 where: short stacking energy: -114.771 Base-Backbone interact. energy: -0.046 local terms energy: -119.647074 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -34.320 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -354.923230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.923230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.935244 (E_RNA) where: Base-Base interactions energy: -243.605 where: short stacking energy: -103.130 Base-Backbone interact. energy: -0.037 local terms energy: -111.293131 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -33.868 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: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -351.978668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.978668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.187622 (E_RNA) where: Base-Base interactions energy: -243.630 where: short stacking energy: -101.494 Base-Backbone interact. energy: -0.097 local terms energy: -108.460805 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -340.559242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.559242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.616422 (E_RNA) where: Base-Base interactions energy: -233.013 where: short stacking energy: -108.058 Base-Backbone interact. energy: -0.001 local terms energy: -107.602236 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -341.676170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.676170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.097041 (E_RNA) where: Base-Base interactions energy: -232.996 where: short stacking energy: -105.894 Base-Backbone interact. energy: -0.124 local terms energy: -108.976906 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -29.627 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: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -330.814741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.814741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.911891 (E_RNA) where: Base-Base interactions energy: -225.297 where: short stacking energy: -95.174 Base-Backbone interact. energy: -0.006 local terms energy: -105.609360 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -31.196 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -323.634178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.634178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.022756 (E_RNA) where: Base-Base interactions energy: -209.095 where: short stacking energy: -88.930 Base-Backbone interact. energy: -0.318 local terms energy: -114.609819 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -29.945 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -396.810772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.810772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.925080 (E_RNA) where: Base-Base interactions energy: -274.565 where: short stacking energy: -123.322 Base-Backbone interact. energy: -0.212 local terms energy: -122.147313 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -386.880259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.880259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.039648 (E_RNA) where: Base-Base interactions energy: -258.786 where: short stacking energy: -119.350 Base-Backbone interact. energy: -0.590 local terms energy: -127.663632 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -386.420602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.420602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.519652 (E_RNA) where: Base-Base interactions energy: -257.886 where: short stacking energy: -117.013 Base-Backbone interact. energy: -0.099 local terms energy: -128.534431 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -36.927 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: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -377.556248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.556248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.923094 (E_RNA) where: Base-Base interactions energy: -251.650 where: short stacking energy: -108.775 Base-Backbone interact. energy: -0.138 local terms energy: -126.134775 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -374.194428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.194428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.288573 (E_RNA) where: Base-Base interactions energy: -255.365 where: short stacking energy: -114.286 Base-Backbone interact. energy: -0.781 local terms energy: -118.142702 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -358.583949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.583949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.601770 (E_RNA) where: Base-Base interactions energy: -250.918 where: short stacking energy: -111.981 Base-Backbone interact. energy: -0.004 local terms energy: -107.680270 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -346.655837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.655837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.015927 (E_RNA) where: Base-Base interactions energy: -235.587 where: short stacking energy: -107.589 Base-Backbone interact. energy: -0.068 local terms energy: -111.360920 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -32.888 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: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -341.846897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.846897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.117952 (E_RNA) where: Base-Base interactions energy: -238.606 where: short stacking energy: -107.743 Base-Backbone interact. energy: 0.631 local terms energy: -104.142908 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -30.342 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -327.810061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.810061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.993329 (E_RNA) where: Base-Base interactions energy: -216.864 where: short stacking energy: -97.411 Base-Backbone interact. energy: -0.128 local terms energy: -111.001999 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -31.691 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -334.316526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.316526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.550496 (E_RNA) where: Base-Base interactions energy: -232.029 where: short stacking energy: -101.901 Base-Backbone interact. energy: -0.439 local terms energy: -102.082381 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -30.651 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -380.676786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.676786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.165090 (E_RNA) where: Base-Base interactions energy: -259.658 where: short stacking energy: -115.037 Base-Backbone interact. energy: 0.186 local terms energy: -121.693482 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -36.353 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: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -383.366365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.366365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.673834 (E_RNA) where: Base-Base interactions energy: -259.867 where: short stacking energy: -112.233 Base-Backbone interact. energy: -0.032 local terms energy: -123.774353 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -33.725 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: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -377.056392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.056392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.230688 (E_RNA) where: Base-Base interactions energy: -254.872 where: short stacking energy: -114.959 Base-Backbone interact. energy: -1.196 local terms energy: -121.162541 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -31.077 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -372.517309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.517309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.611532 (E_RNA) where: Base-Base interactions energy: -246.659 where: short stacking energy: -113.614 Base-Backbone interact. energy: -0.011 local terms energy: -125.941178 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -385.627176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.627176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.638119 (E_RNA) where: Base-Base interactions energy: -257.980 where: short stacking energy: -118.096 Base-Backbone interact. energy: -0.544 local terms energy: -127.113862 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -349.001284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.001284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.751815 (E_RNA) where: Base-Base interactions energy: -234.230 where: short stacking energy: -104.186 Base-Backbone interact. energy: -0.013 local terms energy: -115.509210 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -30.808 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: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -356.658890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.658890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.894426 (E_RNA) where: Base-Base interactions energy: -244.750 where: short stacking energy: -113.752 Base-Backbone interact. energy: -0.993 local terms energy: -111.151062 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -36.331 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: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -337.488975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.488975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.577174 (E_RNA) where: Base-Base interactions energy: -235.529 where: short stacking energy: -101.390 Base-Backbone interact. energy: -0.739 local terms energy: -101.308606 where: bonds (distance) C4'-P energy: -13.198 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -31.011 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -325.369636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.369636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.849905 (E_RNA) where: Base-Base interactions energy: -220.348 where: short stacking energy: -98.931 Base-Backbone interact. energy: -0.017 local terms energy: -105.485042 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -34.219 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -345.062321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.062321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.274460 (E_RNA) where: Base-Base interactions energy: -230.566 where: short stacking energy: -102.292 Base-Backbone interact. energy: -0.134 local terms energy: -114.574534 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -34.638 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: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -385.786490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.786490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.284178 (E_RNA) where: Base-Base interactions energy: -259.747 where: short stacking energy: -114.830 Base-Backbone interact. energy: -1.206 local terms energy: -125.331063 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -36.642 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -385.393031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.393031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.429054 (E_RNA) where: Base-Base interactions energy: -267.763 where: short stacking energy: -115.231 Base-Backbone interact. energy: -0.001 local terms energy: -117.664699 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -32.932 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -370.379679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.379679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.466785 (E_RNA) where: Base-Base interactions energy: -246.927 where: short stacking energy: -107.787 Base-Backbone interact. energy: -0.634 local terms energy: -122.905203 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -34.289 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: 357 Temperature: 1.050000 Total energy: -381.345061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.345061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.737068 (E_RNA) where: Base-Base interactions energy: -251.040 where: short stacking energy: -118.948 Base-Backbone interact. energy: -0.036 local terms energy: -130.661050 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -37.435 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: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -359.649860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.649860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.837778 (E_RNA) where: Base-Base interactions energy: -256.874 where: short stacking energy: -113.590 Base-Backbone interact. energy: -0.090 local terms energy: -102.873915 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -31.924 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: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -338.413642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.413642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.438180 (E_RNA) where: Base-Base interactions energy: -236.144 where: short stacking energy: -97.912 Base-Backbone interact. energy: -0.059 local terms energy: -102.234321 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -32.144 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: 357 Temperature: 1.200000 Total energy: -352.065206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.065206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.635307 (E_RNA) where: Base-Base interactions energy: -237.421 where: short stacking energy: -112.914 Base-Backbone interact. energy: -0.001 local terms energy: -115.213682 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -32.767 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -355.328394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.328394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.381680 (E_RNA) where: Base-Base interactions energy: -247.669 where: short stacking energy: -108.351 Base-Backbone interact. energy: -0.129 local terms energy: -107.583433 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -34.676 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -345.719185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.719185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.107762 (E_RNA) where: Base-Base interactions energy: -241.509 where: short stacking energy: -104.472 Base-Backbone interact. energy: -0.174 local terms energy: -104.424641 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -32.372 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: 357 Temperature: 1.350000 Total energy: -327.965891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.965891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.364272 (E_RNA) where: Base-Base interactions energy: -223.702 where: short stacking energy: -103.096 Base-Backbone interact. energy: 0.051 local terms energy: -104.712860 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -27.905 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -392.191798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.191798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.282523 (E_RNA) where: Base-Base interactions energy: -263.300 where: short stacking energy: -126.292 Base-Backbone interact. energy: -0.686 local terms energy: -128.297434 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -382.861415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.861415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.993735 (E_RNA) where: Base-Base interactions energy: -257.882 where: short stacking energy: -116.589 Base-Backbone interact. energy: -0.459 local terms energy: -124.652368 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -34.635 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: 358 Temperature: 1.000000 Total energy: -378.406130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.406130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.462498 (E_RNA) where: Base-Base interactions energy: -254.618 where: short stacking energy: -112.346 Base-Backbone interact. energy: -0.376 local terms energy: -123.468346 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -357.698663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.698663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.011947 (E_RNA) where: Base-Base interactions energy: -242.795 where: short stacking energy: -113.597 Base-Backbone interact. energy: -0.659 local terms energy: -114.558436 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -35.449 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: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -363.398275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.398275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.523752 (E_RNA) where: Base-Base interactions energy: -247.627 where: short stacking energy: -108.692 Base-Backbone interact. energy: -0.011 local terms energy: -115.885621 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -34.397 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -356.813916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.813916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.860195 (E_RNA) where: Base-Base interactions energy: -244.288 where: short stacking energy: -111.250 Base-Backbone interact. energy: -0.023 local terms energy: -112.549263 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -31.790 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: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -350.574027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.574027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.534706 (E_RNA) where: Base-Base interactions energy: -235.304 where: short stacking energy: -106.792 Base-Backbone interact. energy: -0.013 local terms energy: -116.217513 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -33.434 Dist. restrs. and SS energy: 0.961 (S_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: 358 Temperature: 1.250000 Total energy: -334.289477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.289477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.156372 (E_RNA) where: Base-Base interactions energy: -229.778 where: short stacking energy: -102.966 Base-Backbone interact. energy: -0.256 local terms energy: -105.122701 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -339.377897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.377897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.890859 (E_RNA) where: Base-Base interactions energy: -227.159 where: short stacking energy: -98.675 Base-Backbone interact. energy: -0.372 local terms energy: -112.359704 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -30.347 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -312.674480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.674480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.720086 (E_RNA) where: Base-Base interactions energy: -223.136 where: short stacking energy: -90.563 Base-Backbone interact. energy: -0.101 local terms energy: -89.482805 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -28.744 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: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -398.539412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.539412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.623099 (E_RNA) where: Base-Base interactions energy: -269.421 where: short stacking energy: -119.760 Base-Backbone interact. energy: -0.716 local terms energy: -128.486628 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -386.529069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.529069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.613660 (E_RNA) where: Base-Base interactions energy: -270.910 where: short stacking energy: -116.748 Base-Backbone interact. energy: -0.658 local terms energy: -115.046406 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -34.876 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: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -376.520479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.520479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.638505 (E_RNA) where: Base-Base interactions energy: -263.055 where: short stacking energy: -119.517 Base-Backbone interact. energy: -0.090 local terms energy: -113.493362 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -35.269 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: 359 Temperature: 1.050000 Total energy: -369.147310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.147310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.319094 (E_RNA) where: Base-Base interactions energy: -249.826 where: short stacking energy: -109.912 Base-Backbone interact. energy: -0.017 local terms energy: -119.476547 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -355.766455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.766455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.969118 (E_RNA) where: Base-Base interactions energy: -234.550 where: short stacking energy: -106.473 Base-Backbone interact. energy: -0.021 local terms energy: -121.398287 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -34.482 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: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -360.002413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.002413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.324678 (E_RNA) where: Base-Base interactions energy: -253.898 where: short stacking energy: -116.795 Base-Backbone interact. energy: -0.122 local terms energy: -106.304687 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -344.670633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.670633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.133593 (E_RNA) where: Base-Base interactions energy: -224.014 where: short stacking energy: -103.891 Base-Backbone interact. energy: -0.491 local terms energy: -120.629029 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -30.714 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: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -348.371587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.371587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.547950 (E_RNA) where: Base-Base interactions energy: -231.820 where: short stacking energy: -107.068 Base-Backbone interact. energy: -0.055 local terms energy: -116.673166 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -36.847 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: 359 Temperature: 1.300000 Total energy: -340.009980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.009980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.589392 (E_RNA) where: Base-Base interactions energy: -229.156 where: short stacking energy: -96.544 Base-Backbone interact. energy: -0.051 local terms energy: -111.382965 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -30.359 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: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -317.627884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.627884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.232164 (E_RNA) where: Base-Base interactions energy: -214.038 where: short stacking energy: -98.781 Base-Backbone interact. energy: -0.050 local terms energy: -104.144174 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -29.150 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: 360 Temperature: 0.900000 Total energy: -390.709422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.709422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.815000 (E_RNA) where: Base-Base interactions energy: -263.603 where: short stacking energy: -116.564 Base-Backbone interact. energy: -1.977 local terms energy: -125.235570 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -36.771 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: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -392.812696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.812696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.940201 (E_RNA) where: Base-Base interactions energy: -265.017 where: short stacking energy: -118.420 Base-Backbone interact. energy: -0.026 local terms energy: -127.897131 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -377.269345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.269345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.445205 (E_RNA) where: Base-Base interactions energy: -259.455 where: short stacking energy: -116.007 Base-Backbone interact. energy: -0.003 local terms energy: -117.988093 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -36.167 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: 360 Temperature: 1.050000 Total energy: -366.624817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.624817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.708260 (E_RNA) where: Base-Base interactions energy: -251.719 where: short stacking energy: -108.048 Base-Backbone interact. energy: -0.695 local terms energy: -114.293706 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -34.971 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: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -364.651568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.651568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.917228 (E_RNA) where: Base-Base interactions energy: -249.649 where: short stacking energy: -109.686 Base-Backbone interact. energy: 1.186 local terms energy: -116.454486 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -352.792694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.792694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.956231 (E_RNA) where: Base-Base interactions energy: -239.042 where: short stacking energy: -110.592 Base-Backbone interact. energy: -0.652 local terms energy: -113.261482 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -35.206 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: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -344.023209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.023209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.531067 (E_RNA) where: Base-Base interactions energy: -226.350 where: short stacking energy: -93.124 Base-Backbone interact. energy: -0.095 local terms energy: -118.086071 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -30.707 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: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -345.734579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.734579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.839351 (E_RNA) where: Base-Base interactions energy: -231.228 where: short stacking energy: -96.719 Base-Backbone interact. energy: -0.081 local terms energy: -114.529642 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -30.160 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: 360 Temperature: 1.300000 Total energy: -343.114932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.114932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.174373 (E_RNA) where: Base-Base interactions energy: -238.810 where: short stacking energy: -103.031 Base-Backbone interact. energy: -0.004 local terms energy: -105.360038 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -30.603 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -325.063071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.063071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.143257 (E_RNA) where: Base-Base interactions energy: -232.899 where: short stacking energy: -105.175 Base-Backbone interact. energy: -0.084 local terms energy: -92.160149 where: bonds (distance) C4'-P energy: -11.566 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -29.775 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -400.208889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.208889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.358050 (E_RNA) where: Base-Base interactions energy: -272.755 where: short stacking energy: -121.207 Base-Backbone interact. energy: -0.882 local terms energy: -126.721220 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -388.474820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.474820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.562169 (E_RNA) where: Base-Base interactions energy: -264.930 where: short stacking energy: -117.416 Base-Backbone interact. energy: -0.009 local terms energy: -123.623450 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -369.750771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.750771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.011680 (E_RNA) where: Base-Base interactions energy: -241.441 where: short stacking energy: -101.607 Base-Backbone interact. energy: -0.189 local terms energy: -128.381949 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -33.610 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: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -374.698146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.698146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.970386 (E_RNA) where: Base-Base interactions energy: -262.611 where: short stacking energy: -109.869 Base-Backbone interact. energy: -0.486 local terms energy: -111.873613 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -33.297 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -351.713816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.713816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.943958 (E_RNA) where: Base-Base interactions energy: -239.084 where: short stacking energy: -105.339 Base-Backbone interact. energy: -0.664 local terms energy: -112.196235 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -33.496 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: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -348.467254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.467254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.758745 (E_RNA) where: Base-Base interactions energy: -244.317 where: short stacking energy: -106.491 Base-Backbone interact. energy: 0.320 local terms energy: -104.761181 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -32.560 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: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -343.426896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.426896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.208498 (E_RNA) where: Base-Base interactions energy: -241.815 where: short stacking energy: -105.110 Base-Backbone interact. energy: -0.715 local terms energy: -101.677857 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -32.738 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -352.312866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.312866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.746686 (E_RNA) where: Base-Base interactions energy: -239.264 where: short stacking energy: -102.026 Base-Backbone interact. energy: -0.772 local terms energy: -112.710039 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -28.981 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: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -332.926830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.926830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.377267 (E_RNA) where: Base-Base interactions energy: -228.903 where: short stacking energy: -102.937 Base-Backbone interact. energy: -0.002 local terms energy: -104.472736 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -33.998 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: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -329.778099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.778099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.312063 (E_RNA) where: Base-Base interactions energy: -226.108 where: short stacking energy: -95.968 Base-Backbone interact. energy: -1.210 local terms energy: -102.993978 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -31.415 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: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -400.743859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.743859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.873606 (E_RNA) where: Base-Base interactions energy: -264.988 where: short stacking energy: -120.790 Base-Backbone interact. energy: -2.256 local terms energy: -133.629902 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -390.842966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.842966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.962720 (E_RNA) where: Base-Base interactions energy: -269.295 where: short stacking energy: -128.868 Base-Backbone interact. energy: -0.005 local terms energy: -121.661775 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -378.422853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.422853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.708183 (E_RNA) where: Base-Base interactions energy: -251.976 where: short stacking energy: -120.032 Base-Backbone interact. energy: -0.002 local terms energy: -126.731061 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -365.379773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.379773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.464536 (E_RNA) where: Base-Base interactions energy: -247.191 where: short stacking energy: -118.772 Base-Backbone interact. energy: -0.031 local terms energy: -118.243028 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -37.093 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: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -356.126928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.126928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.219935 (E_RNA) where: Base-Base interactions energy: -249.250 where: short stacking energy: -108.020 Base-Backbone interact. energy: -0.003 local terms energy: -106.966863 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -30.317 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -344.157819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.157819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.359776 (E_RNA) where: Base-Base interactions energy: -225.984 where: short stacking energy: -92.450 Base-Backbone interact. energy: -0.166 local terms energy: -118.210479 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -29.205 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -356.419550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.419550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.887286 (E_RNA) where: Base-Base interactions energy: -235.565 where: short stacking energy: -103.828 Base-Backbone interact. energy: -0.096 local terms energy: -121.225564 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -33.175 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -337.999534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.999534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.135479 (E_RNA) where: Base-Base interactions energy: -227.641 where: short stacking energy: -98.950 Base-Backbone interact. energy: -0.622 local terms energy: -109.872730 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -26.448 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -347.484891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.484891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.834305 (E_RNA) where: Base-Base interactions energy: -238.848 where: short stacking energy: -105.713 Base-Backbone interact. energy: -0.525 local terms energy: -108.461135 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -28.006 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -334.444841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.444841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.625863 (E_RNA) where: Base-Base interactions energy: -233.518 where: short stacking energy: -105.038 Base-Backbone interact. energy: -0.636 local terms energy: -100.472542 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -3.075 tors. eta vs tors. theta energy: -33.360 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: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -403.449679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.449679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.575493 (E_RNA) where: Base-Base interactions energy: -277.124 where: short stacking energy: -126.568 Base-Backbone interact. energy: -0.002 local terms energy: -126.449181 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -395.646101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.646101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.725790 (E_RNA) where: Base-Base interactions energy: -277.493 where: short stacking energy: -130.246 Base-Backbone interact. energy: -0.042 local terms energy: -118.190644 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -378.077630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.077630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.210789 (E_RNA) where: Base-Base interactions energy: -249.551 where: short stacking energy: -109.643 Base-Backbone interact. energy: -0.020 local terms energy: -128.640202 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -37.531 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: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -382.795989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.795989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.838716 (E_RNA) where: Base-Base interactions energy: -264.033 where: short stacking energy: -116.033 Base-Backbone interact. energy: -0.350 local terms energy: -118.455710 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -35.429 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: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -365.043706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.043706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.662642 (E_RNA) where: Base-Base interactions energy: -246.138 where: short stacking energy: -112.935 Base-Backbone interact. energy: -0.049 local terms energy: -119.476476 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -33.749 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: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -350.740985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.740985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.961828 (E_RNA) where: Base-Base interactions energy: -244.466 where: short stacking energy: -110.957 Base-Backbone interact. energy: -0.421 local terms energy: -106.074934 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -28.632 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -354.057145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.057145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.233662 (E_RNA) where: Base-Base interactions energy: -244.132 where: short stacking energy: -109.726 Base-Backbone interact. energy: -0.582 local terms energy: -109.520268 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -32.097 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -338.138339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.138339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.184927 (E_RNA) where: Base-Base interactions energy: -227.708 where: short stacking energy: -100.756 Base-Backbone interact. energy: -0.100 local terms energy: -110.376612 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -30.510 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -343.649523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.649523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.276545 (E_RNA) where: Base-Base interactions energy: -229.281 where: short stacking energy: -107.819 Base-Backbone interact. energy: -0.302 local terms energy: -114.692960 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -36.199 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: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -325.105298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.105298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.753387 (E_RNA) where: Base-Base interactions energy: -227.122 where: short stacking energy: -112.240 Base-Backbone interact. energy: 0.214 local terms energy: -98.844985 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -31.544 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -383.541529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.541529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.907319 (E_RNA) where: Base-Base interactions energy: -258.582 where: short stacking energy: -118.370 Base-Backbone interact. energy: -0.108 local terms energy: -125.217303 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -382.717414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.717414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.148746 (E_RNA) where: Base-Base interactions energy: -260.007 where: short stacking energy: -116.298 Base-Backbone interact. energy: -0.366 local terms energy: -122.775761 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -34.936 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: 364 Temperature: 1.000000 Total energy: -369.685747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.685747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.955108 (E_RNA) where: Base-Base interactions energy: -253.924 where: short stacking energy: -116.044 Base-Backbone interact. energy: -0.291 local terms energy: -115.740608 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -375.290175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.290175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.502904 (E_RNA) where: Base-Base interactions energy: -256.359 where: short stacking energy: -117.690 Base-Backbone interact. energy: -0.111 local terms energy: -119.032300 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -364.876752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.876752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.026327 (E_RNA) where: Base-Base interactions energy: -247.839 where: short stacking energy: -120.604 Base-Backbone interact. energy: -0.173 local terms energy: -117.014012 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -38.423 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: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -356.959146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.959146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.038131 (E_RNA) where: Base-Base interactions energy: -240.160 where: short stacking energy: -112.603 Base-Backbone interact. energy: -0.010 local terms energy: -116.867956 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -29.528 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: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -342.800189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.800189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.063936 (E_RNA) where: Base-Base interactions energy: -234.516 where: short stacking energy: -103.385 Base-Backbone interact. energy: -0.177 local terms energy: -108.370358 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -30.844 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -328.289111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.289111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.505377 (E_RNA) where: Base-Base interactions energy: -221.187 where: short stacking energy: -94.739 Base-Backbone interact. energy: -0.086 local terms energy: -107.233039 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -331.162516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.162516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.206604 (E_RNA) where: Base-Base interactions energy: -217.403 where: short stacking energy: -89.457 Base-Backbone interact. energy: -0.001 local terms energy: -113.801889 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -31.866 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -324.080420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.080420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.363319 (E_RNA) where: Base-Base interactions energy: -231.965 where: short stacking energy: -100.171 Base-Backbone interact. energy: -0.349 local terms energy: -92.049125 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -9.223 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -29.103 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: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -390.538083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.538083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.959064 (E_RNA) where: Base-Base interactions energy: -258.186 where: short stacking energy: -118.483 Base-Backbone interact. energy: -0.470 local terms energy: -132.302973 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -38.417 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: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -382.919213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.919213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.988823 (E_RNA) where: Base-Base interactions energy: -257.038 where: short stacking energy: -114.957 Base-Backbone interact. energy: 0.450 local terms energy: -126.400034 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -365.236462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.236462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.653375 (E_RNA) where: Base-Base interactions energy: -247.537 where: short stacking energy: -108.318 Base-Backbone interact. energy: -0.510 local terms energy: -117.607112 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -32.686 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -372.007112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.007112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.100658 (E_RNA) where: Base-Base interactions energy: -252.529 where: short stacking energy: -112.329 Base-Backbone interact. energy: -0.754 local terms energy: -118.817155 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -355.186840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.186840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.511668 (E_RNA) where: Base-Base interactions energy: -238.474 where: short stacking energy: -104.080 Base-Backbone interact. energy: 0.501 local terms energy: -117.538079 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -352.051624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.051624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.218493 (E_RNA) where: Base-Base interactions energy: -242.687 where: short stacking energy: -112.460 Base-Backbone interact. energy: -0.242 local terms energy: -109.289711 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -34.334 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -346.227344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.227344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.000472 (E_RNA) where: Base-Base interactions energy: -242.770 where: short stacking energy: -104.936 Base-Backbone interact. energy: 0.315 local terms energy: -104.545567 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -32.839 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -348.437121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.437121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.941434 (E_RNA) where: Base-Base interactions energy: -235.673 where: short stacking energy: -101.566 Base-Backbone interact. energy: -0.299 local terms energy: -112.969431 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -29.905 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -340.505677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.505677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.979853 (E_RNA) where: Base-Base interactions energy: -236.537 where: short stacking energy: -109.310 Base-Backbone interact. energy: -0.132 local terms energy: -104.310530 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -28.691 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: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -313.705009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.705009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.081018 (E_RNA) where: Base-Base interactions energy: -210.390 where: short stacking energy: -92.312 Base-Backbone interact. energy: -0.591 local terms energy: -103.099838 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -33.325 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -393.940455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.940455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.982444 (E_RNA) where: Base-Base interactions energy: -266.073 where: short stacking energy: -119.385 Base-Backbone interact. energy: -0.925 local terms energy: -126.983631 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -37.590 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: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -388.154916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.154916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.173781 (E_RNA) where: Base-Base interactions energy: -262.771 where: short stacking energy: -117.347 Base-Backbone interact. energy: -0.241 local terms energy: -125.161941 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -384.977544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.977544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.114662 (E_RNA) where: Base-Base interactions energy: -265.499 where: short stacking energy: -118.713 Base-Backbone interact. energy: -0.002 local terms energy: -119.612873 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -373.005179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.005179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.345047 (E_RNA) where: Base-Base interactions energy: -251.465 where: short stacking energy: -109.185 Base-Backbone interact. energy: -0.002 local terms energy: -121.878189 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -34.918 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: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -359.819961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.819961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.967868 (E_RNA) where: Base-Base interactions energy: -245.213 where: short stacking energy: -107.203 Base-Backbone interact. energy: -0.178 local terms energy: -114.577293 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -33.777 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -353.130879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.130879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.401882 (E_RNA) where: Base-Base interactions energy: -244.825 where: short stacking energy: -101.340 Base-Backbone interact. energy: -0.163 local terms energy: -108.413234 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -28.448 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: 366 Temperature: 1.200000 Total energy: -352.678088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.678088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.763653 (E_RNA) where: Base-Base interactions energy: -236.335 where: short stacking energy: -106.052 Base-Backbone interact. energy: -0.017 local terms energy: -116.411248 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -337.010362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.010362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.177123 (E_RNA) where: Base-Base interactions energy: -227.257 where: short stacking energy: -96.478 Base-Backbone interact. energy: -0.597 local terms energy: -109.322443 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -26.463 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: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -309.685188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.685188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.940906 (E_RNA) where: Base-Base interactions energy: -207.624 where: short stacking energy: -89.331 Base-Backbone interact. energy: -0.216 local terms energy: -102.100605 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -28.663 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -324.735661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.735661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.359826 (E_RNA) where: Base-Base interactions energy: -219.858 where: short stacking energy: -90.773 Base-Backbone interact. energy: -0.004 local terms energy: -105.497285 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -24.524 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -393.250078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.250078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.623889 (E_RNA) where: Base-Base interactions energy: -269.693 where: short stacking energy: -120.792 Base-Backbone interact. energy: -0.320 local terms energy: -123.611452 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -37.256 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: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -384.781865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.781865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.781865 (E_RNA) where: Base-Base interactions energy: -263.944 where: short stacking energy: -111.733 Base-Backbone interact. energy: -0.078 local terms energy: -120.760126 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -384.338326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.338326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.398561 (E_RNA) where: Base-Base interactions energy: -261.014 where: short stacking energy: -111.905 Base-Backbone interact. energy: -0.184 local terms energy: -123.200741 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -33.409 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: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -353.690372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.690372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.940809 (E_RNA) where: Base-Base interactions energy: -250.041 where: short stacking energy: -108.583 Base-Backbone interact. energy: 0.589 local terms energy: -104.488575 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -372.991257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.991257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.262375 (E_RNA) where: Base-Base interactions energy: -248.442 where: short stacking energy: -118.289 Base-Backbone interact. energy: -0.594 local terms energy: -124.226388 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -37.767 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: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -347.688182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.688182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.828706 (E_RNA) where: Base-Base interactions energy: -231.480 where: short stacking energy: -94.688 Base-Backbone interact. energy: -0.609 local terms energy: -115.740578 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -30.616 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -344.574455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.574455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.734962 (E_RNA) where: Base-Base interactions energy: -238.410 where: short stacking energy: -102.352 Base-Backbone interact. energy: 1.115 local terms energy: -107.440440 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -27.464 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: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -319.777458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.777458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.340023 (E_RNA) where: Base-Base interactions energy: -209.074 where: short stacking energy: -83.455 Base-Backbone interact. energy: -0.380 local terms energy: -110.885997 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -28.991 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -315.212139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.212139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.301381 (E_RNA) where: Base-Base interactions energy: -223.061 where: short stacking energy: -97.471 Base-Backbone interact. energy: -0.804 local terms energy: -91.436580 where: bonds (distance) C4'-P energy: -11.932 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -23.164 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: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -317.783068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.783068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.149624 (E_RNA) where: Base-Base interactions energy: -208.444 where: short stacking energy: -80.417 Base-Backbone interact. energy: 1.994 local terms energy: -111.699936 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -29.850 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -393.403325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.403325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.492288 (E_RNA) where: Base-Base interactions energy: -274.810 where: short stacking energy: -119.638 Base-Backbone interact. energy: -0.013 local terms energy: -118.670192 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -35.154 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: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -380.683692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.683692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.795436 (E_RNA) where: Base-Base interactions energy: -261.516 where: short stacking energy: -121.994 Base-Backbone interact. energy: -0.611 local terms energy: -118.668357 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -36.212 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: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -371.425296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.425296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.543129 (E_RNA) where: Base-Base interactions energy: -254.562 where: short stacking energy: -108.602 Base-Backbone interact. energy: 0.059 local terms energy: -117.040200 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -368.634740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.634740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.803617 (E_RNA) where: Base-Base interactions energy: -244.333 where: short stacking energy: -113.246 Base-Backbone interact. energy: -0.402 local terms energy: -124.068716 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -366.583927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.583927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.652782 (E_RNA) where: Base-Base interactions energy: -244.883 where: short stacking energy: -111.520 Base-Backbone interact. energy: -0.179 local terms energy: -121.590961 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -355.840308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.840308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.146977 (E_RNA) where: Base-Base interactions energy: -245.459 where: short stacking energy: -105.484 Base-Backbone interact. energy: -0.971 local terms energy: -109.717163 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -30.733 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: 368 Temperature: 1.200000 Total energy: -336.797455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.797455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.573346 (E_RNA) where: Base-Base interactions energy: -231.126 where: short stacking energy: -101.128 Base-Backbone interact. energy: -0.726 local terms energy: -105.721070 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -30.102 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -338.095119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.095119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.873883 (E_RNA) where: Base-Base interactions energy: -234.380 where: short stacking energy: -99.228 Base-Backbone interact. energy: -0.648 local terms energy: -103.846310 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -32.991 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -332.541547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.541547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.238551 (E_RNA) where: Base-Base interactions energy: -232.291 where: short stacking energy: -111.183 Base-Backbone interact. energy: 0.069 local terms energy: -101.016714 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -36.156 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: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -314.638140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.638140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.983774 (E_RNA) where: Base-Base interactions energy: -221.270 where: short stacking energy: -93.904 Base-Backbone interact. energy: -0.433 local terms energy: -93.281501 where: bonds (distance) C4'-P energy: -9.462 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -27.096 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: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -392.448166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.448166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.461510 (E_RNA) where: Base-Base interactions energy: -275.354 where: short stacking energy: -120.228 Base-Backbone interact. energy: -0.299 local terms energy: -116.808446 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -387.080779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.080779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.718593 (E_RNA) where: Base-Base interactions energy: -263.854 where: short stacking energy: -117.954 Base-Backbone interact. energy: -0.462 local terms energy: -123.402763 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -379.730735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.730735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.944185 (E_RNA) where: Base-Base interactions energy: -254.274 where: short stacking energy: -112.827 Base-Backbone interact. energy: -0.010 local terms energy: -125.660852 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -32.584 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -368.728867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.728867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.904976 (E_RNA) where: Base-Base interactions energy: -242.248 where: short stacking energy: -115.368 Base-Backbone interact. energy: -0.042 local terms energy: -126.614934 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -358.890959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.890959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.118576 (E_RNA) where: Base-Base interactions energy: -247.421 where: short stacking energy: -113.295 Base-Backbone interact. energy: -0.001 local terms energy: -111.696936 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -33.555 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: 369 Temperature: 1.150000 Total energy: -346.766202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.766202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.975191 (E_RNA) where: Base-Base interactions energy: -243.643 where: short stacking energy: -108.086 Base-Backbone interact. energy: -0.123 local terms energy: -103.208481 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -34.740 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -348.824324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.824324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.141893 (E_RNA) where: Base-Base interactions energy: -235.870 where: short stacking energy: -107.482 Base-Backbone interact. energy: -0.931 local terms energy: -112.340976 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -30.565 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: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -334.861660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.861660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.081409 (E_RNA) where: Base-Base interactions energy: -226.023 where: short stacking energy: -103.605 Base-Backbone interact. energy: -0.003 local terms energy: -110.055671 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 1.220 (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: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -343.643291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.643291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.880323 (E_RNA) where: Base-Base interactions energy: -225.858 where: short stacking energy: -103.795 Base-Backbone interact. energy: -0.003 local terms energy: -118.019030 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -33.790 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: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -324.190525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.190525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.469998 (E_RNA) where: Base-Base interactions energy: -226.020 where: short stacking energy: -95.316 Base-Backbone interact. energy: -0.015 local terms energy: -98.435630 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -399.051708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.051708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.085233 (E_RNA) where: Base-Base interactions energy: -265.223 where: short stacking energy: -121.060 Base-Backbone interact. energy: -0.001 local terms energy: -133.862096 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -383.782893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.782893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.870097 (E_RNA) where: Base-Base interactions energy: -258.057 where: short stacking energy: -120.349 Base-Backbone interact. energy: -1.146 local terms energy: -124.667092 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -37.818 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: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -378.325579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.325579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.495317 (E_RNA) where: Base-Base interactions energy: -251.800 where: short stacking energy: -112.697 Base-Backbone interact. energy: -0.059 local terms energy: -126.636671 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -368.898921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.898921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.776627 (E_RNA) where: Base-Base interactions energy: -249.063 where: short stacking energy: -111.404 Base-Backbone interact. energy: -0.000 local terms energy: -120.713578 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -32.112 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -359.685132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.685132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.596530 (E_RNA) where: Base-Base interactions energy: -245.904 where: short stacking energy: -108.948 Base-Backbone interact. energy: -0.006 local terms energy: -114.686562 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -33.009 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -354.310015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.310015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.773105 (E_RNA) where: Base-Base interactions energy: -235.946 where: short stacking energy: -98.353 Base-Backbone interact. energy: -0.107 local terms energy: -118.719830 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -32.409 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -358.152256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.152256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.905159 (E_RNA) where: Base-Base interactions energy: -249.087 where: short stacking energy: -113.639 Base-Backbone interact. energy: -0.994 local terms energy: -108.824200 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -36.423 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: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -343.379305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.379305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.572287 (E_RNA) where: Base-Base interactions energy: -241.788 where: short stacking energy: -102.063 Base-Backbone interact. energy: -0.147 local terms energy: -101.637187 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -30.838 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -311.199499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.199499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.449772 (E_RNA) where: Base-Base interactions energy: -224.073 where: short stacking energy: -96.822 Base-Backbone interact. energy: -0.073 local terms energy: -87.303978 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -3.357 tors. eta vs tors. theta energy: -24.034 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: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -325.493227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.493227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.682909 (E_RNA) where: Base-Base interactions energy: -231.118 where: short stacking energy: -103.345 Base-Backbone interact. energy: -0.336 local terms energy: -94.229076 where: bonds (distance) C4'-P energy: -9.761 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -29.335 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -400.185678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.185678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.439197 (E_RNA) where: Base-Base interactions energy: -273.318 where: short stacking energy: -125.346 Base-Backbone interact. energy: -0.079 local terms energy: -127.041827 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -385.980814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.980814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.015931 (E_RNA) where: Base-Base interactions energy: -269.734 where: short stacking energy: -114.222 Base-Backbone interact. energy: 0.045 local terms energy: -116.327622 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -38.229 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: 371 Temperature: 1.000000 Total energy: -370.681378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.681378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.768738 (E_RNA) where: Base-Base interactions energy: -247.321 where: short stacking energy: -104.129 Base-Backbone interact. energy: -0.479 local terms energy: -122.968063 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -31.025 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -363.359015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.359015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.842712 (E_RNA) where: Base-Base interactions energy: -245.846 where: short stacking energy: -114.575 Base-Backbone interact. energy: -0.040 local terms energy: -117.956879 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -366.709655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.709655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.889640 (E_RNA) where: Base-Base interactions energy: -254.491 where: short stacking energy: -114.496 Base-Backbone interact. energy: -0.680 local terms energy: -111.718895 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -31.717 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -354.144060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.144060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.210217 (E_RNA) where: Base-Base interactions energy: -240.861 where: short stacking energy: -108.398 Base-Backbone interact. energy: -0.002 local terms energy: -113.347076 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -33.800 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -350.918278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.918278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.498044 (E_RNA) where: Base-Base interactions energy: -239.465 where: short stacking energy: -104.318 Base-Backbone interact. energy: -0.093 local terms energy: -111.939545 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -34.286 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: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -355.464999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.464999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.639642 (E_RNA) where: Base-Base interactions energy: -247.015 where: short stacking energy: -107.699 Base-Backbone interact. energy: -0.004 local terms energy: -108.619780 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -33.137 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -333.113383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.113383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.288490 (E_RNA) where: Base-Base interactions energy: -233.776 where: short stacking energy: -97.273 Base-Backbone interact. energy: 0.078 local terms energy: -99.590256 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -27.948 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: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -331.608402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.608402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.820907 (E_RNA) where: Base-Base interactions energy: -221.948 where: short stacking energy: -93.791 Base-Backbone interact. energy: -0.051 local terms energy: -109.822065 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -32.629 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: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -384.486704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.486704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.585728 (E_RNA) where: Base-Base interactions energy: -261.317 where: short stacking energy: -118.530 Base-Backbone interact. energy: -0.642 local terms energy: -122.626553 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -34.866 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -385.780031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.780031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.077455 (E_RNA) where: Base-Base interactions energy: -265.377 where: short stacking energy: -117.557 Base-Backbone interact. energy: -0.049 local terms energy: -120.651404 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -37.459 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: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -378.702119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.702119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.719710 (E_RNA) where: Base-Base interactions energy: -268.121 where: short stacking energy: -112.244 Base-Backbone interact. energy: 0.826 local terms energy: -111.424492 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -30.430 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: 372 Temperature: 1.050000 Total energy: -371.417825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.417825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.660152 (E_RNA) where: Base-Base interactions energy: -253.103 where: short stacking energy: -107.846 Base-Backbone interact. energy: -0.896 local terms energy: -117.661595 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -30.235 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: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -370.067904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.067904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.412050 (E_RNA) where: Base-Base interactions energy: -255.993 where: short stacking energy: -115.772 Base-Backbone interact. energy: -0.063 local terms energy: -114.356269 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -344.169951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.169951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.678606 (E_RNA) where: Base-Base interactions energy: -235.060 where: short stacking energy: -98.822 Base-Backbone interact. energy: -0.041 local terms energy: -109.577553 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -26.465 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -349.330419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.330419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.153231 (E_RNA) where: Base-Base interactions energy: -238.276 where: short stacking energy: -111.851 Base-Backbone interact. energy: -0.340 local terms energy: -111.536807 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -350.787728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.787728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.049334 (E_RNA) where: Base-Base interactions energy: -243.805 where: short stacking energy: -97.701 Base-Backbone interact. energy: -0.230 local terms energy: -107.014802 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -30.502 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -324.226979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.226979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.407546 (E_RNA) where: Base-Base interactions energy: -220.049 where: short stacking energy: -98.184 Base-Backbone interact. energy: 0.064 local terms energy: -104.422635 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -33.312 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -285.471774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.471774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.898214 (E_RNA) where: Base-Base interactions energy: -196.481 where: short stacking energy: -86.211 Base-Backbone interact. energy: -0.053 local terms energy: -92.363606 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -22.542 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -396.376904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.376904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.488126 (E_RNA) where: Base-Base interactions energy: -270.017 where: short stacking energy: -124.981 Base-Backbone interact. energy: -1.262 local terms energy: -125.209408 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -390.566450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.566450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.621379 (E_RNA) where: Base-Base interactions energy: -269.797 where: short stacking energy: -126.167 Base-Backbone interact. energy: -0.067 local terms energy: -120.757253 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -384.865801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.865801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.520535 (E_RNA) where: Base-Base interactions energy: -259.678 where: short stacking energy: -116.961 Base-Backbone interact. energy: -0.002 local terms energy: -125.840576 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -375.145930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.145930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.698371 (E_RNA) where: Base-Base interactions energy: -261.332 where: short stacking energy: -109.607 Base-Backbone interact. energy: -1.224 local terms energy: -113.142187 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -34.736 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: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -355.199209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.199209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.302624 (E_RNA) where: Base-Base interactions energy: -240.466 where: short stacking energy: -104.058 Base-Backbone interact. energy: -0.014 local terms energy: -114.823358 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -30.904 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -347.322307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.322307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.662165 (E_RNA) where: Base-Base interactions energy: -235.744 where: short stacking energy: -100.320 Base-Backbone interact. energy: -0.752 local terms energy: -111.166036 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -31.853 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -351.210125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.210125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.519515 (E_RNA) where: Base-Base interactions energy: -234.351 where: short stacking energy: -104.177 Base-Backbone interact. energy: -0.010 local terms energy: -117.158629 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -335.555870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.555870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.837321 (E_RNA) where: Base-Base interactions energy: -226.386 where: short stacking energy: -111.318 Base-Backbone interact. energy: 0.332 local terms energy: -109.782953 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -32.250 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: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -317.857622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.857622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.977670 (E_RNA) where: Base-Base interactions energy: -215.146 where: short stacking energy: -93.859 Base-Backbone interact. energy: -0.287 local terms energy: -102.544074 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -28.694 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: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -315.196528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.196528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.311644 (E_RNA) where: Base-Base interactions energy: -210.712 where: short stacking energy: -88.009 Base-Backbone interact. energy: -0.256 local terms energy: -104.344124 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -28.316 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -394.640734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.640734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.751619 (E_RNA) where: Base-Base interactions energy: -267.253 where: short stacking energy: -129.767 Base-Backbone interact. energy: -0.024 local terms energy: -127.475148 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -384.278912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.278912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.372049 (E_RNA) where: Base-Base interactions energy: -267.965 where: short stacking energy: -120.059 Base-Backbone interact. energy: -0.212 local terms energy: -116.194965 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -377.071967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.071967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.162161 (E_RNA) where: Base-Base interactions energy: -250.773 where: short stacking energy: -118.541 Base-Backbone interact. energy: -0.003 local terms energy: -126.386078 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -372.251049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.251049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.300950 (E_RNA) where: Base-Base interactions energy: -251.441 where: short stacking energy: -110.542 Base-Backbone interact. energy: -0.061 local terms energy: -120.799373 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -32.097 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: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -358.267105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.267105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.694428 (E_RNA) where: Base-Base interactions energy: -241.653 where: short stacking energy: -99.656 Base-Backbone interact. energy: -1.192 local terms energy: -115.849503 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -31.777 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: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -349.494491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.494491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.496188 (E_RNA) where: Base-Base interactions energy: -234.973 where: short stacking energy: -110.189 Base-Backbone interact. energy: -0.001 local terms energy: -114.521690 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -31.513 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -345.457526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.457526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.069488 (E_RNA) where: Base-Base interactions energy: -239.674 where: short stacking energy: -101.590 Base-Backbone interact. energy: 0.453 local terms energy: -106.848677 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -25.698 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -344.046197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.046197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.580659 (E_RNA) where: Base-Base interactions energy: -229.517 where: short stacking energy: -100.970 Base-Backbone interact. energy: -0.631 local terms energy: -114.432826 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -324.370632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.370632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.861719 (E_RNA) where: Base-Base interactions energy: -226.629 where: short stacking energy: -97.540 Base-Backbone interact. energy: -0.191 local terms energy: -98.041833 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -29.570 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: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -318.725490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.725490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.897056 (E_RNA) where: Base-Base interactions energy: -220.207 where: short stacking energy: -92.503 Base-Backbone interact. energy: -0.415 local terms energy: -98.274775 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -25.815 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -387.741950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.741950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.102333 (E_RNA) where: Base-Base interactions energy: -264.056 where: short stacking energy: -114.024 Base-Backbone interact. energy: -0.002 local terms energy: -124.044374 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -32.879 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -386.797455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.797455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.820246 (E_RNA) where: Base-Base interactions energy: -261.233 where: short stacking energy: -118.528 Base-Backbone interact. energy: -0.241 local terms energy: -125.346286 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -33.313 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: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -379.581062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.581062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.799221 (E_RNA) where: Base-Base interactions energy: -251.812 where: short stacking energy: -114.612 Base-Backbone interact. energy: -0.013 local terms energy: -127.974147 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -377.937656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.937656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.976376 (E_RNA) where: Base-Base interactions energy: -254.758 where: short stacking energy: -109.947 Base-Backbone interact. energy: -0.065 local terms energy: -123.152647 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -39.781 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: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -373.039833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.039833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.664971 (E_RNA) where: Base-Base interactions energy: -250.993 where: short stacking energy: -122.948 Base-Backbone interact. energy: -0.005 local terms energy: -122.667666 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -38.888 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: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -363.266956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.266956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.352889 (E_RNA) where: Base-Base interactions energy: -251.951 where: short stacking energy: -108.492 Base-Backbone interact. energy: -0.082 local terms energy: -111.319805 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -347.226433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.226433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.688976 (E_RNA) where: Base-Base interactions energy: -243.146 where: short stacking energy: -105.730 Base-Backbone interact. energy: 0.603 local terms energy: -105.146374 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -30.232 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: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -349.548235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.548235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.065051 (E_RNA) where: Base-Base interactions energy: -239.342 where: short stacking energy: -104.189 Base-Backbone interact. energy: -0.060 local terms energy: -110.663644 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -29.871 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -310.790474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.790474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.046800 (E_RNA) where: Base-Base interactions energy: -218.257 where: short stacking energy: -95.095 Base-Backbone interact. energy: -0.221 local terms energy: -92.568204 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -26.247 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: 375 Temperature: 1.350000 Total energy: -319.334925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.334925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.513585 (E_RNA) where: Base-Base interactions energy: -222.001 where: short stacking energy: -95.320 Base-Backbone interact. energy: 0.132 local terms energy: -97.644172 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -27.036 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -386.103867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.103867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.229241 (E_RNA) where: Base-Base interactions energy: -269.653 where: short stacking energy: -115.723 Base-Backbone interact. energy: -0.035 local terms energy: -116.541960 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -33.577 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -375.019141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.019141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.215445 (E_RNA) where: Base-Base interactions energy: -266.871 where: short stacking energy: -102.060 Base-Backbone interact. energy: -0.636 local terms energy: -107.708497 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -26.371 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -369.928837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.928837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.161823 (E_RNA) where: Base-Base interactions energy: -253.910 where: short stacking energy: -112.607 Base-Backbone interact. energy: -0.022 local terms energy: -116.230071 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -30.612 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: 376 Temperature: 1.050000 Total energy: -369.620165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.620165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.911117 (E_RNA) where: Base-Base interactions energy: -245.209 where: short stacking energy: -115.404 Base-Backbone interact. energy: -0.003 local terms energy: -124.699099 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -376.975088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.975088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.162801 (E_RNA) where: Base-Base interactions energy: -262.722 where: short stacking energy: -121.007 Base-Backbone interact. energy: -0.001 local terms energy: -114.440262 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -34.704 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -344.016903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.016903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.569322 (E_RNA) where: Base-Base interactions energy: -240.776 where: short stacking energy: -110.734 Base-Backbone interact. energy: -0.816 local terms energy: -102.977045 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -31.940 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -345.949146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.949146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.020687 (E_RNA) where: Base-Base interactions energy: -230.892 where: short stacking energy: -98.277 Base-Backbone interact. energy: -0.753 local terms energy: -114.376096 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -31.106 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -341.080277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.080277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.225910 (E_RNA) where: Base-Base interactions energy: -233.236 where: short stacking energy: -107.393 Base-Backbone interact. energy: -0.466 local terms energy: -107.523831 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -33.321 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: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -341.769650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.769650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.839115 (E_RNA) where: Base-Base interactions energy: -237.377 where: short stacking energy: -105.841 Base-Backbone interact. energy: -0.006 local terms energy: -104.455906 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -30.444 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -330.672965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.672965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.988022 (E_RNA) where: Base-Base interactions energy: -225.808 where: short stacking energy: -94.718 Base-Backbone interact. energy: -0.116 local terms energy: -105.063670 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -396.798694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.798694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.996493 (E_RNA) where: Base-Base interactions energy: -265.899 where: short stacking energy: -122.167 Base-Backbone interact. energy: -0.407 local terms energy: -130.690150 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -37.143 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: 377 Temperature: 0.950000 Total energy: -377.934572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.934572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.000570 (E_RNA) where: Base-Base interactions energy: -252.902 where: short stacking energy: -110.338 Base-Backbone interact. energy: -0.100 local terms energy: -124.998305 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -34.897 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: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -377.479539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.479539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.601865 (E_RNA) where: Base-Base interactions energy: -255.975 where: short stacking energy: -106.251 Base-Backbone interact. energy: -0.224 local terms energy: -121.402497 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -32.584 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: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -364.724000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.724000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.865012 (E_RNA) where: Base-Base interactions energy: -256.952 where: short stacking energy: -108.453 Base-Backbone interact. energy: -0.017 local terms energy: -107.896121 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -36.643 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: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -355.280750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.280750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.571355 (E_RNA) where: Base-Base interactions energy: -239.618 where: short stacking energy: -114.289 Base-Backbone interact. energy: -0.055 local terms energy: -115.898635 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -33.849 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -355.171221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.171221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.589423 (E_RNA) where: Base-Base interactions energy: -242.526 where: short stacking energy: -109.660 Base-Backbone interact. energy: -0.099 local terms energy: -112.964773 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -347.037439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.037439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.377233 (E_RNA) where: Base-Base interactions energy: -230.222 where: short stacking energy: -101.543 Base-Backbone interact. energy: -0.152 local terms energy: -117.003176 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -339.980477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.980477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.294372 (E_RNA) where: Base-Base interactions energy: -234.545 where: short stacking energy: -105.964 Base-Backbone interact. energy: -0.010 local terms energy: -105.739164 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -31.975 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -328.475076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.475076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.596782 (E_RNA) where: Base-Base interactions energy: -221.838 where: short stacking energy: -93.741 Base-Backbone interact. energy: -0.003 local terms energy: -106.755937 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -22.910 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -331.465075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.465075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.749859 (E_RNA) where: Base-Base interactions energy: -227.874 where: short stacking energy: -101.446 Base-Backbone interact. energy: -0.821 local terms energy: -103.054717 where: bonds (distance) C4'-P energy: -9.977 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -32.530 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -399.885685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.885685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.885685 (E_RNA) where: Base-Base interactions energy: -275.568 where: short stacking energy: -126.466 Base-Backbone interact. energy: 0.735 local terms energy: -125.052367 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -392.875214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.875214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.974091 (E_RNA) where: Base-Base interactions energy: -270.534 where: short stacking energy: -123.464 Base-Backbone interact. energy: -0.608 local terms energy: -121.831794 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -36.754 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: 378 Temperature: 1.000000 Total energy: -384.020888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.020888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.170100 (E_RNA) where: Base-Base interactions energy: -253.559 where: short stacking energy: -115.305 Base-Backbone interact. energy: -0.019 local terms energy: -130.592790 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -36.230 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -369.923676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.923676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.338504 (E_RNA) where: Base-Base interactions energy: -258.791 where: short stacking energy: -112.672 Base-Backbone interact. energy: -0.070 local terms energy: -111.477494 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -33.136 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: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -359.141938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.141938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.210543 (E_RNA) where: Base-Base interactions energy: -245.774 where: short stacking energy: -103.891 Base-Backbone interact. energy: -0.695 local terms energy: -112.742285 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -30.872 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -368.673877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.673877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.105916 (E_RNA) where: Base-Base interactions energy: -255.267 where: short stacking energy: -115.227 Base-Backbone interact. energy: -0.001 local terms energy: -113.837348 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -34.046 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -355.867557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.867557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.227258 (E_RNA) where: Base-Base interactions energy: -233.591 where: short stacking energy: -108.697 Base-Backbone interact. energy: -0.070 local terms energy: -122.565978 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -36.889 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: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -323.850520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.850520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.099431 (E_RNA) where: Base-Base interactions energy: -225.688 where: short stacking energy: -97.437 Base-Backbone interact. energy: -0.240 local terms energy: -98.171070 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -12.851 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -25.502 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: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -344.881552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.881552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.345489 (E_RNA) where: Base-Base interactions energy: -235.280 where: short stacking energy: -111.533 Base-Backbone interact. energy: -0.088 local terms energy: -109.977375 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -34.450 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: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -316.715635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.715635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.975990 (E_RNA) where: Base-Base interactions energy: -222.414 where: short stacking energy: -99.083 Base-Backbone interact. energy: 1.052 local terms energy: -95.614029 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -9.135 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -27.149 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: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -394.274701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.274701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.510001 (E_RNA) where: Base-Base interactions energy: -264.737 where: short stacking energy: -122.254 Base-Backbone interact. energy: -0.012 local terms energy: -129.760549 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -371.867566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.867566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.223651 (E_RNA) where: Base-Base interactions energy: -256.674 where: short stacking energy: -120.090 Base-Backbone interact. energy: -0.093 local terms energy: -115.456165 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -32.720 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: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -382.593856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.593856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.667755 (E_RNA) where: Base-Base interactions energy: -259.998 where: short stacking energy: -123.034 Base-Backbone interact. energy: -0.058 local terms energy: -122.611755 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -37.261 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: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -364.156277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.156277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.247445 (E_RNA) where: Base-Base interactions energy: -257.959 where: short stacking energy: -105.405 Base-Backbone interact. energy: -0.619 local terms energy: -105.669091 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -31.755 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -349.485444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.485444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.604398 (E_RNA) where: Base-Base interactions energy: -244.428 where: short stacking energy: -106.277 Base-Backbone interact. energy: -0.683 local terms energy: -104.493385 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -26.417 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: 379 Temperature: 1.150000 Total energy: -356.870916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.870916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.071315 (E_RNA) where: Base-Base interactions energy: -234.669 where: short stacking energy: -109.070 Base-Backbone interact. energy: -0.002 local terms energy: -122.400070 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -30.606 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -338.817823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.817823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.172014 (E_RNA) where: Base-Base interactions energy: -236.286 where: short stacking energy: -95.772 Base-Backbone interact. energy: -0.611 local terms energy: -102.274416 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -31.193 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: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -307.522137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.522137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.184789 (E_RNA) where: Base-Base interactions energy: -203.115 where: short stacking energy: -89.269 Base-Backbone interact. energy: -0.587 local terms energy: -104.482223 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -28.214 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: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -337.001071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.001071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.686832 (E_RNA) where: Base-Base interactions energy: -225.169 where: short stacking energy: -104.505 Base-Backbone interact. energy: -0.037 local terms energy: -112.480648 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -330.886007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.886007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.190263 (E_RNA) where: Base-Base interactions energy: -228.536 where: short stacking energy: -93.161 Base-Backbone interact. energy: 0.020 local terms energy: -102.673462 where: bonds (distance) C4'-P energy: -11.226 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -385.008068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.008068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.084252 (E_RNA) where: Base-Base interactions energy: -262.998 where: short stacking energy: -116.928 Base-Backbone interact. energy: -0.591 local terms energy: -121.494649 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -32.841 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: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -379.496747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.496747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.594431 (E_RNA) where: Base-Base interactions energy: -257.417 where: short stacking energy: -112.852 Base-Backbone interact. energy: -0.652 local terms energy: -121.525772 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -34.046 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: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -390.990836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.990836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.310347 (E_RNA) where: Base-Base interactions energy: -263.320 where: short stacking energy: -118.157 Base-Backbone interact. energy: -0.002 local terms energy: -127.988883 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -369.652132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.652132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.927295 (E_RNA) where: Base-Base interactions energy: -251.023 where: short stacking energy: -114.712 Base-Backbone interact. energy: 0.274 local terms energy: -119.178169 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -33.894 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -349.899472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.899472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.221456 (E_RNA) where: Base-Base interactions energy: -234.651 where: short stacking energy: -105.499 Base-Backbone interact. energy: -0.022 local terms energy: -115.548262 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -32.858 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -349.152643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.152643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.254533 (E_RNA) where: Base-Base interactions energy: -244.211 where: short stacking energy: -101.921 Base-Backbone interact. energy: -1.101 local terms energy: -103.943235 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -30.674 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -317.333964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.333964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.567628 (E_RNA) where: Base-Base interactions energy: -214.686 where: short stacking energy: -91.916 Base-Backbone interact. energy: -0.001 local terms energy: -102.880568 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -29.411 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: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -330.375642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.375642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.829018 (E_RNA) where: Base-Base interactions energy: -223.601 where: short stacking energy: -98.741 Base-Backbone interact. energy: 0.889 local terms energy: -108.116542 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -31.790 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: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -330.918089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.918089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.056685 (E_RNA) where: Base-Base interactions energy: -234.695 where: short stacking energy: -104.189 Base-Backbone interact. energy: -0.376 local terms energy: -95.985279 where: bonds (distance) C4'-P energy: -6.720 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -317.041957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.041957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.063953 (E_RNA) where: Base-Base interactions energy: -221.576 where: short stacking energy: -94.112 Base-Backbone interact. energy: -0.691 local terms energy: -95.796862 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -29.235 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -394.026694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.026694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.042655 (E_RNA) where: Base-Base interactions energy: -272.496 where: short stacking energy: -125.136 Base-Backbone interact. energy: -0.001 local terms energy: -121.545707 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -385.501417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.501417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.632200 (E_RNA) where: Base-Base interactions energy: -258.362 where: short stacking energy: -118.324 Base-Backbone interact. energy: -0.989 local terms energy: -126.280941 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -383.834426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.834426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.855632 (E_RNA) where: Base-Base interactions energy: -265.514 where: short stacking energy: -112.659 Base-Backbone interact. energy: 0.028 local terms energy: -118.369236 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -364.798873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.798873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.259834 (E_RNA) where: Base-Base interactions energy: -242.958 where: short stacking energy: -103.353 Base-Backbone interact. energy: -0.001 local terms energy: -122.301435 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -33.224 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: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -357.658024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.658024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.833686 (E_RNA) where: Base-Base interactions energy: -251.216 where: short stacking energy: -114.294 Base-Backbone interact. energy: -0.064 local terms energy: -106.553858 where: bonds (distance) C4'-P energy: -12.096 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -35.692 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -344.852485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.852485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.013186 (E_RNA) where: Base-Base interactions energy: -234.809 where: short stacking energy: -94.262 Base-Backbone interact. energy: -0.588 local terms energy: -109.616213 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -30.345 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -342.647883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.647883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.782609 (E_RNA) where: Base-Base interactions energy: -240.970 where: short stacking energy: -110.771 Base-Backbone interact. energy: -0.020 local terms energy: -101.792309 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -34.324 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: 381 Temperature: 1.250000 Total energy: -342.913142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.913142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.020801 (E_RNA) where: Base-Base interactions energy: -251.334 where: short stacking energy: -102.686 Base-Backbone interact. energy: -0.153 local terms energy: -91.533811 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -15.112 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -31.176 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -318.346601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.346601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.719817 (E_RNA) where: Base-Base interactions energy: -210.435 where: short stacking energy: -93.144 Base-Backbone interact. energy: -0.084 local terms energy: -108.200294 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -27.072 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -335.035626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.035626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.212543 (E_RNA) where: Base-Base interactions energy: -227.594 where: short stacking energy: -100.375 Base-Backbone interact. energy: -1.069 local terms energy: -106.550216 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -28.970 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: 382 Temperature: 0.900000 Total energy: -393.436887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.436887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.582831 (E_RNA) where: Base-Base interactions energy: -267.520 where: short stacking energy: -120.888 Base-Backbone interact. energy: -0.282 local terms energy: -125.780102 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -395.868949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.868949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.914406 (E_RNA) where: Base-Base interactions energy: -271.947 where: short stacking energy: -127.500 Base-Backbone interact. energy: -0.649 local terms energy: -123.318217 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -366.338257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.338257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.478604 (E_RNA) where: Base-Base interactions energy: -263.644 where: short stacking energy: -116.393 Base-Backbone interact. energy: -0.130 local terms energy: -102.703715 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -31.589 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -368.708751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.708751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.738576 (E_RNA) where: Base-Base interactions energy: -249.336 where: short stacking energy: -110.285 Base-Backbone interact. energy: -0.494 local terms energy: -118.908265 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -31.872 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: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -358.973383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.973383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.281011 (E_RNA) where: Base-Base interactions energy: -242.881 where: short stacking energy: -104.689 Base-Backbone interact. energy: 0.971 local terms energy: -117.371168 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -33.138 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -361.904711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.904711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.252738 (E_RNA) where: Base-Base interactions energy: -241.186 where: short stacking energy: -108.525 Base-Backbone interact. energy: -0.158 local terms energy: -120.907979 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -34.587 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -350.206651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.206651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.385147 (E_RNA) where: Base-Base interactions energy: -230.677 where: short stacking energy: -102.321 Base-Backbone interact. energy: -0.004 local terms energy: -119.703479 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -33.895 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: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -338.392279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.392279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.852464 (E_RNA) where: Base-Base interactions energy: -229.836 where: short stacking energy: -105.341 Base-Backbone interact. energy: -1.709 local terms energy: -107.307893 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -29.768 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: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -333.486670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.486670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.114710 (E_RNA) where: Base-Base interactions energy: -226.613 where: short stacking energy: -96.528 Base-Backbone interact. energy: 0.483 local terms energy: -107.984508 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -29.847 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -314.671834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.671834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.206056 (E_RNA) where: Base-Base interactions energy: -214.392 where: short stacking energy: -90.547 Base-Backbone interact. energy: -0.094 local terms energy: -100.719841 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -26.113 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: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -400.213851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.213851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.284549 (E_RNA) where: Base-Base interactions energy: -270.917 where: short stacking energy: -119.881 Base-Backbone interact. energy: -0.001 local terms energy: -129.366002 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -389.122440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.122440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.426266 (E_RNA) where: Base-Base interactions energy: -255.884 where: short stacking energy: -114.136 Base-Backbone interact. energy: -0.033 local terms energy: -133.509167 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -387.381186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.381186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.390221 (E_RNA) where: Base-Base interactions energy: -261.118 where: short stacking energy: -116.512 Base-Backbone interact. energy: -1.200 local terms energy: -125.072149 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -368.219422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.219422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.325684 (E_RNA) where: Base-Base interactions energy: -250.041 where: short stacking energy: -108.991 Base-Backbone interact. energy: -0.932 local terms energy: -117.352083 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -33.437 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -354.193870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.193870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.489518 (E_RNA) where: Base-Base interactions energy: -244.710 where: short stacking energy: -108.231 Base-Backbone interact. energy: -0.052 local terms energy: -109.726822 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -33.828 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -354.402585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.402585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.500609 (E_RNA) where: Base-Base interactions energy: -245.609 where: short stacking energy: -106.582 Base-Backbone interact. energy: -0.065 local terms energy: -108.826742 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -28.568 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -343.664275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.664275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.025258 (E_RNA) where: Base-Base interactions energy: -237.776 where: short stacking energy: -107.542 Base-Backbone interact. energy: 2.013 local terms energy: -108.262732 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -30.676 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -341.271702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.271702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.611700 (E_RNA) where: Base-Base interactions energy: -231.066 where: short stacking energy: -101.078 Base-Backbone interact. energy: -0.117 local terms energy: -110.428013 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -31.009 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -333.994082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.994082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.279855 (E_RNA) where: Base-Base interactions energy: -225.294 where: short stacking energy: -100.684 Base-Backbone interact. energy: -0.014 local terms energy: -108.971702 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -29.783 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -330.164291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.164291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.738057 (E_RNA) where: Base-Base interactions energy: -222.433 where: short stacking energy: -92.744 Base-Backbone interact. energy: 0.810 local terms energy: -109.115349 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -30.717 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: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -390.062806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.062806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.498102 (E_RNA) where: Base-Base interactions energy: -262.651 where: short stacking energy: -121.555 Base-Backbone interact. energy: 1.220 local terms energy: -129.066748 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -34.143 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: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -379.938952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.938952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.137463 (E_RNA) where: Base-Base interactions energy: -258.335 where: short stacking energy: -115.516 Base-Backbone interact. energy: -0.042 local terms energy: -121.760642 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -377.128803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.128803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.214301 (E_RNA) where: Base-Base interactions energy: -253.927 where: short stacking energy: -113.031 Base-Backbone interact. energy: -0.014 local terms energy: -123.273169 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -33.281 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: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -371.524533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.524533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.575485 (E_RNA) where: Base-Base interactions energy: -252.315 where: short stacking energy: -103.657 Base-Backbone interact. energy: -0.062 local terms energy: -119.198083 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -35.068 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: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -371.328065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.328065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.456416 (E_RNA) where: Base-Base interactions energy: -250.105 where: short stacking energy: -119.822 Base-Backbone interact. energy: -0.622 local terms energy: -120.729059 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -37.567 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: 384 Temperature: 1.150000 Total energy: -363.322029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.322029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.474689 (E_RNA) where: Base-Base interactions energy: -248.047 where: short stacking energy: -107.934 Base-Backbone interact. energy: -0.003 local terms energy: -115.424355 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -36.407 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: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -347.717970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.717970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.912776 (E_RNA) where: Base-Base interactions energy: -240.617 where: short stacking energy: -106.885 Base-Backbone interact. energy: -0.093 local terms energy: -107.202932 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -29.722 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -335.007342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.007342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.448376 (E_RNA) where: Base-Base interactions energy: -233.572 where: short stacking energy: -101.832 Base-Backbone interact. energy: -0.097 local terms energy: -101.778899 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -25.851 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: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -338.645714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.645714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.833078 (E_RNA) where: Base-Base interactions energy: -231.398 where: short stacking energy: -104.067 Base-Backbone interact. energy: -0.478 local terms energy: -106.956679 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -33.129 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: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -336.179590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.179590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.356178 (E_RNA) where: Base-Base interactions energy: -228.863 where: short stacking energy: -95.541 Base-Backbone interact. energy: -0.191 local terms energy: -107.302398 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -30.826 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: 385 Temperature: 0.900000 Total energy: -386.148603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.148603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.203137 (E_RNA) where: Base-Base interactions energy: -263.348 where: short stacking energy: -119.829 Base-Backbone interact. energy: -0.002 local terms energy: -122.852961 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -376.296062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.296062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.396194 (E_RNA) where: Base-Base interactions energy: -250.789 where: short stacking energy: -112.018 Base-Backbone interact. energy: -0.287 local terms energy: -125.320563 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -33.982 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: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -388.704627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.704627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.804310 (E_RNA) where: Base-Base interactions energy: -266.573 where: short stacking energy: -126.501 Base-Backbone interact. energy: -0.095 local terms energy: -122.136648 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -38.435 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: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -365.732104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.732104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.023640 (E_RNA) where: Base-Base interactions energy: -249.844 where: short stacking energy: -113.754 Base-Backbone interact. energy: -0.415 local terms energy: -115.764575 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -35.444 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -371.596184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.596184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.629997 (E_RNA) where: Base-Base interactions energy: -255.295 where: short stacking energy: -108.284 Base-Backbone interact. energy: -1.373 local terms energy: -114.961797 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -34.224 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: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -367.700718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.700718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.303321 (E_RNA) where: Base-Base interactions energy: -255.697 where: short stacking energy: -114.814 Base-Backbone interact. energy: 1.743 local terms energy: -114.349201 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -31.678 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: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -344.204775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.204775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.493078 (E_RNA) where: Base-Base interactions energy: -239.344 where: short stacking energy: -105.882 Base-Backbone interact. energy: -0.096 local terms energy: -105.053449 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -30.985 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: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -334.183964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.183964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.343290 (E_RNA) where: Base-Base interactions energy: -233.437 where: short stacking energy: -98.699 Base-Backbone interact. energy: -0.004 local terms energy: -100.902380 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -30.786 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -346.177056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.177056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.195775 (E_RNA) where: Base-Base interactions energy: -240.742 where: short stacking energy: -106.152 Base-Backbone interact. energy: -0.977 local terms energy: -104.476429 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -31.332 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -315.884932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.884932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.936726 (E_RNA) where: Base-Base interactions energy: -221.364 where: short stacking energy: -99.219 Base-Backbone interact. energy: -0.255 local terms energy: -94.317782 where: bonds (distance) C4'-P energy: -12.949 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -26.134 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -394.717730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.717730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.846807 (E_RNA) where: Base-Base interactions energy: -271.051 where: short stacking energy: -129.211 Base-Backbone interact. energy: -0.715 local terms energy: -123.081136 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -384.689277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.689277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.809103 (E_RNA) where: Base-Base interactions energy: -267.083 where: short stacking energy: -118.781 Base-Backbone interact. energy: -2.430 local terms energy: -115.296306 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -377.022984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.022984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.342276 (E_RNA) where: Base-Base interactions energy: -260.982 where: short stacking energy: -113.310 Base-Backbone interact. energy: -0.231 local terms energy: -116.129180 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -34.056 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -359.883282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.883282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.997381 (E_RNA) where: Base-Base interactions energy: -245.467 where: short stacking energy: -105.626 Base-Backbone interact. energy: -1.306 local terms energy: -113.224259 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -30.260 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -376.057451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.057451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.190044 (E_RNA) where: Base-Base interactions energy: -249.459 where: short stacking energy: -113.723 Base-Backbone interact. energy: -0.767 local terms energy: -125.964626 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -36.434 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: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -364.336063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.336063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.483221 (E_RNA) where: Base-Base interactions energy: -252.346 where: short stacking energy: -116.275 Base-Backbone interact. energy: -0.693 local terms energy: -111.444158 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -36.865 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: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -349.508382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.508382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.533845 (E_RNA) where: Base-Base interactions energy: -242.548 where: short stacking energy: -103.694 Base-Backbone interact. energy: -0.048 local terms energy: -106.937338 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -30.976 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -347.988367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.988367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.444318 (E_RNA) where: Base-Base interactions energy: -232.139 where: short stacking energy: -111.448 Base-Backbone interact. energy: -0.008 local terms energy: -116.297492 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -341.394259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.394259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.473085 (E_RNA) where: Base-Base interactions energy: -231.455 where: short stacking energy: -101.230 Base-Backbone interact. energy: -0.955 local terms energy: -109.062438 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -32.753 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: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -333.586723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.586723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.477359 (E_RNA) where: Base-Base interactions energy: -225.886 where: short stacking energy: -107.472 Base-Backbone interact. energy: -0.135 local terms energy: -108.456318 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -33.697 Dist. restrs. and SS energy: 0.891 (S_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: 387 Temperature: 0.900000 Total energy: -395.950113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.950113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.084948 (E_RNA) where: Base-Base interactions energy: -274.428 where: short stacking energy: -118.709 Base-Backbone interact. energy: -0.008 local terms energy: -121.649207 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -35.380 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: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -391.080732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.080732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.193994 (E_RNA) where: Base-Base interactions energy: -264.657 where: short stacking energy: -117.796 Base-Backbone interact. energy: -0.432 local terms energy: -126.104693 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -35.419 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: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -374.051947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.051947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.257118 (E_RNA) where: Base-Base interactions energy: -251.050 where: short stacking energy: -115.820 Base-Backbone interact. energy: -0.241 local terms energy: -122.966452 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -369.959217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.959217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.127767 (E_RNA) where: Base-Base interactions energy: -251.106 where: short stacking energy: -113.137 Base-Backbone interact. energy: 0.053 local terms energy: -119.075094 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -33.519 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -369.433957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.433957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.509032 (E_RNA) where: Base-Base interactions energy: -245.823 where: short stacking energy: -109.467 Base-Backbone interact. energy: -0.000 local terms energy: -123.686259 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -358.417003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.417003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.873032 (E_RNA) where: Base-Base interactions energy: -241.296 where: short stacking energy: -108.700 Base-Backbone interact. energy: -0.594 local terms energy: -116.983795 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -36.695 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: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -350.549933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.549933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.832741 (E_RNA) where: Base-Base interactions energy: -237.573 where: short stacking energy: -100.392 Base-Backbone interact. energy: -0.105 local terms energy: -113.154006 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -34.225 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: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -345.418689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.418689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.766845 (E_RNA) where: Base-Base interactions energy: -235.635 where: short stacking energy: -98.388 Base-Backbone interact. energy: -0.080 local terms energy: -110.052195 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -326.673528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.673528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.123183 (E_RNA) where: Base-Base interactions energy: -225.022 where: short stacking energy: -105.119 Base-Backbone interact. energy: 2.713 local terms energy: -104.813760 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -30.511 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: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -330.078809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.078809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.458203 (E_RNA) where: Base-Base interactions energy: -232.814 where: short stacking energy: -92.185 Base-Backbone interact. energy: -0.003 local terms energy: -97.640985 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -392.782284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.782284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.892685 (E_RNA) where: Base-Base interactions energy: -270.373 where: short stacking energy: -115.869 Base-Backbone interact. energy: -0.023 local terms energy: -122.496108 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -387.845095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.845095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.910551 (E_RNA) where: Base-Base interactions energy: -260.738 where: short stacking energy: -114.955 Base-Backbone interact. energy: -1.518 local terms energy: -125.654715 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -37.298 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: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -373.883309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.883309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.214473 (E_RNA) where: Base-Base interactions energy: -259.626 where: short stacking energy: -109.809 Base-Backbone interact. energy: 0.796 local terms energy: -115.384603 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -361.707006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.707006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.896262 (E_RNA) where: Base-Base interactions energy: -242.257 where: short stacking energy: -111.299 Base-Backbone interact. energy: -0.004 local terms energy: -119.635017 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -35.195 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -372.253900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.253900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.740263 (E_RNA) where: Base-Base interactions energy: -251.448 where: short stacking energy: -114.529 Base-Backbone interact. energy: -0.724 local terms energy: -120.569094 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -35.287 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: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -357.838400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.838400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.995076 (E_RNA) where: Base-Base interactions energy: -238.904 where: short stacking energy: -107.001 Base-Backbone interact. energy: -1.072 local terms energy: -118.019719 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -32.830 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -337.441217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.441217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.799448 (E_RNA) where: Base-Base interactions energy: -232.254 where: short stacking energy: -99.533 Base-Backbone interact. energy: -0.198 local terms energy: -105.347293 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -28.439 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: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -348.028108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.028108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.209491 (E_RNA) where: Base-Base interactions energy: -237.202 where: short stacking energy: -107.147 Base-Backbone interact. energy: -0.014 local terms energy: -110.992901 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -33.386 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: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -349.230088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.230088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.616136 (E_RNA) where: Base-Base interactions energy: -246.368 where: short stacking energy: -115.467 Base-Backbone interact. energy: -0.177 local terms energy: -103.071965 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -31.756 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: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -329.471367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.471367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.939020 (E_RNA) where: Base-Base interactions energy: -221.566 where: short stacking energy: -93.653 Base-Backbone interact. energy: -0.311 local terms energy: -108.062472 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -30.725 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -389.416021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.416021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.511404 (E_RNA) where: Base-Base interactions energy: -257.906 where: short stacking energy: -114.022 Base-Backbone interact. energy: -0.134 local terms energy: -131.471521 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -38.126 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: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -380.550753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.550753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.680487 (E_RNA) where: Base-Base interactions energy: -256.117 where: short stacking energy: -117.490 Base-Backbone interact. energy: -0.166 local terms energy: -124.398167 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -375.022275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.022275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.471526 (E_RNA) where: Base-Base interactions energy: -254.861 where: short stacking energy: -114.644 Base-Backbone interact. energy: -0.070 local terms energy: -120.541007 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -368.731909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.731909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.872889 (E_RNA) where: Base-Base interactions energy: -245.826 where: short stacking energy: -108.602 Base-Backbone interact. energy: -0.300 local terms energy: -122.746688 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -34.166 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -349.625496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.625496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.732485 (E_RNA) where: Base-Base interactions energy: -236.508 where: short stacking energy: -103.266 Base-Backbone interact. energy: -0.105 local terms energy: -113.119938 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -30.860 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: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -356.571598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.571598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.797967 (E_RNA) where: Base-Base interactions energy: -241.797 where: short stacking energy: -103.954 Base-Backbone interact. energy: -0.029 local terms energy: -114.972035 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -349.589433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.589433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.057139 (E_RNA) where: Base-Base interactions energy: -241.857 where: short stacking energy: -104.435 Base-Backbone interact. energy: -0.515 local terms energy: -107.685278 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -34.086 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -328.037775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.037775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.500022 (E_RNA) where: Base-Base interactions energy: -222.343 where: short stacking energy: -85.742 Base-Backbone interact. energy: -0.131 local terms energy: -106.025560 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -28.896 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: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -320.945893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.945893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.470202 (E_RNA) where: Base-Base interactions energy: -231.357 where: short stacking energy: -101.761 Base-Backbone interact. energy: -0.665 local terms energy: -89.448551 where: bonds (distance) C4'-P energy: -10.808 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -25.384 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: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -333.838275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.838275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.416207 (E_RNA) where: Base-Base interactions energy: -238.611 where: short stacking energy: -102.294 Base-Backbone interact. energy: -0.329 local terms energy: -95.476681 where: bonds (distance) C4'-P energy: -9.563 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -28.868 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: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -403.366782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.366782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.465337 (E_RNA) where: Base-Base interactions energy: -272.358 where: short stacking energy: -119.689 Base-Backbone interact. energy: -0.004 local terms energy: -131.102987 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -38.319 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: 390 Temperature: 0.950000 Total energy: -381.521680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.521680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.678942 (E_RNA) where: Base-Base interactions energy: -260.275 where: short stacking energy: -119.324 Base-Backbone interact. energy: 1.218 local terms energy: -122.622556 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -35.372 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: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -382.058716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.058716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.544539 (E_RNA) where: Base-Base interactions energy: -257.862 where: short stacking energy: -110.663 Base-Backbone interact. energy: -0.085 local terms energy: -124.597380 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -36.112 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: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -376.026068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.026068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.347210 (E_RNA) where: Base-Base interactions energy: -253.538 where: short stacking energy: -112.330 Base-Backbone interact. energy: -0.363 local terms energy: -122.445499 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -34.423 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: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -360.862262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.862262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.420233 (E_RNA) where: Base-Base interactions energy: -238.455 where: short stacking energy: -105.551 Base-Backbone interact. energy: -0.309 local terms energy: -122.656912 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -32.920 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -346.777792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.777792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.000100 (E_RNA) where: Base-Base interactions energy: -238.141 where: short stacking energy: -104.201 Base-Backbone interact. energy: -0.450 local terms energy: -108.409587 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -31.914 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: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -332.310709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.310709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.073245 (E_RNA) where: Base-Base interactions energy: -226.777 where: short stacking energy: -99.527 Base-Backbone interact. energy: -0.404 local terms energy: -105.892296 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -32.430 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -342.564051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.564051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.750739 (E_RNA) where: Base-Base interactions energy: -232.216 where: short stacking energy: -100.459 Base-Backbone interact. energy: -0.109 local terms energy: -110.425192 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -32.313 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: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -329.079966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.079966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.299936 (E_RNA) where: Base-Base interactions energy: -234.586 where: short stacking energy: -97.106 Base-Backbone interact. energy: 2.374 local terms energy: -97.088122 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -10.853 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -29.333 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: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -342.936037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.936037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.434150 (E_RNA) where: Base-Base interactions energy: -231.293 where: short stacking energy: -101.497 Base-Backbone interact. energy: -0.666 local terms energy: -111.474675 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -13.168 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -32.233 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -390.668454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.668454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.725647 (E_RNA) where: Base-Base interactions energy: -262.528 where: short stacking energy: -122.881 Base-Backbone interact. energy: -0.309 local terms energy: -127.888976 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -37.408 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: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -394.294407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.294407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.642061 (E_RNA) where: Base-Base interactions energy: -264.687 where: short stacking energy: -124.902 Base-Backbone interact. energy: -0.685 local terms energy: -129.269419 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -379.069869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.069869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.459053 (E_RNA) where: Base-Base interactions energy: -262.059 where: short stacking energy: -117.748 Base-Backbone interact. energy: -0.591 local terms energy: -116.808271 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -34.106 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: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -375.972965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.972965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.209356 (E_RNA) where: Base-Base interactions energy: -264.187 where: short stacking energy: -121.479 Base-Backbone interact. energy: -0.051 local terms energy: -111.971214 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -33.941 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: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -362.865283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.865283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.212298 (E_RNA) where: Base-Base interactions energy: -245.091 where: short stacking energy: -112.579 Base-Backbone interact. energy: -0.280 local terms energy: -117.842127 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -32.305 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: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -358.547582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.547582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.669525 (E_RNA) where: Base-Base interactions energy: -239.081 where: short stacking energy: -103.817 Base-Backbone interact. energy: -1.004 local terms energy: -118.584003 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -339.807456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.807456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.938620 (E_RNA) where: Base-Base interactions energy: -231.767 where: short stacking energy: -103.725 Base-Backbone interact. energy: -0.116 local terms energy: -108.055324 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -32.824 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -343.088315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.088315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.179259 (E_RNA) where: Base-Base interactions energy: -241.718 where: short stacking energy: -107.106 Base-Backbone interact. energy: -0.028 local terms energy: -101.432993 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -29.727 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: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -323.460158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.460158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.029327 (E_RNA) where: Base-Base interactions energy: -227.977 where: short stacking energy: -93.085 Base-Backbone interact. energy: -0.045 local terms energy: -96.006951 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -7.292 tors. eta vs tors. theta energy: -27.955 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -333.357755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.357755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.838301 (E_RNA) where: Base-Base interactions energy: -227.444 where: short stacking energy: -107.157 Base-Backbone interact. energy: -0.592 local terms energy: -105.802624 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -396.879943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.879943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.208898 (E_RNA) where: Base-Base interactions energy: -268.333 where: short stacking energy: -128.027 Base-Backbone interact. energy: -0.031 local terms energy: -128.845149 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -35.594 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: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -390.062433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.062433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.491064 (E_RNA) where: Base-Base interactions energy: -259.813 where: short stacking energy: -115.383 Base-Backbone interact. energy: -0.039 local terms energy: -130.638546 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -34.858 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: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -364.236138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.236138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.424211 (E_RNA) where: Base-Base interactions energy: -249.244 where: short stacking energy: -109.498 Base-Backbone interact. energy: -0.099 local terms energy: -115.080614 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -31.254 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -382.811577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.811577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.971046 (E_RNA) where: Base-Base interactions energy: -263.252 where: short stacking energy: -117.690 Base-Backbone interact. energy: -0.047 local terms energy: -119.671795 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -378.360788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.360788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.795398 (E_RNA) where: Base-Base interactions energy: -248.444 where: short stacking energy: -112.599 Base-Backbone interact. energy: 0.015 local terms energy: -130.366876 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -39.548 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: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -349.505871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.505871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.730592 (E_RNA) where: Base-Base interactions energy: -236.661 where: short stacking energy: -106.504 Base-Backbone interact. energy: -0.381 local terms energy: -112.689402 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -35.001 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: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -350.946987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.946987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.122567 (E_RNA) where: Base-Base interactions energy: -236.794 where: short stacking energy: -107.883 Base-Backbone interact. energy: -0.254 local terms energy: -114.074316 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -31.796 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -345.347979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.347979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.764353 (E_RNA) where: Base-Base interactions energy: -234.512 where: short stacking energy: -115.777 Base-Backbone interact. energy: -0.009 local terms energy: -111.243440 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -336.228425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.228425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.936672 (E_RNA) where: Base-Base interactions energy: -228.653 where: short stacking energy: -98.921 Base-Backbone interact. energy: -0.027 local terms energy: -108.256024 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -29.521 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: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -310.566195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.566195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.997006 (E_RNA) where: Base-Base interactions energy: -210.126 where: short stacking energy: -83.715 Base-Backbone interact. energy: -0.683 local terms energy: -100.187934 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -29.001 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -401.098819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.098819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.124854 (E_RNA) where: Base-Base interactions energy: -273.356 where: short stacking energy: -129.966 Base-Backbone interact. energy: -0.187 local terms energy: -127.581927 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -37.560 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: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -380.089015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.089015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.172846 (E_RNA) where: Base-Base interactions energy: -254.144 where: short stacking energy: -110.975 Base-Backbone interact. energy: -0.127 local terms energy: -125.901649 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -32.820 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -380.217891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.217891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.445821 (E_RNA) where: Base-Base interactions energy: -265.039 where: short stacking energy: -123.541 Base-Backbone interact. energy: -0.031 local terms energy: -115.376362 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -35.499 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: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -355.605704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.605704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.675063 (E_RNA) where: Base-Base interactions energy: -235.604 where: short stacking energy: -102.091 Base-Backbone interact. energy: -0.580 local terms energy: -119.490804 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -28.708 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: 393 Temperature: 1.100000 Total energy: -364.709128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.709128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.801414 (E_RNA) where: Base-Base interactions energy: -249.728 where: short stacking energy: -100.092 Base-Backbone interact. energy: -0.008 local terms energy: -115.065966 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -33.538 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -361.917880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.917880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.994175 (E_RNA) where: Base-Base interactions energy: -244.613 where: short stacking energy: -110.533 Base-Backbone interact. energy: -0.043 local terms energy: -117.338539 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -351.260668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.260668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.367905 (E_RNA) where: Base-Base interactions energy: -240.807 where: short stacking energy: -102.103 Base-Backbone interact. energy: -0.052 local terms energy: -110.508497 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -31.382 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: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -333.978395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.978395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.184458 (E_RNA) where: Base-Base interactions energy: -229.823 where: short stacking energy: -90.320 Base-Backbone interact. energy: -0.130 local terms energy: -104.231128 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -29.866 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -326.007557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.007557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.161050 (E_RNA) where: Base-Base interactions energy: -233.330 where: short stacking energy: -97.104 Base-Backbone interact. energy: -0.257 local terms energy: -92.574567 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -26.377 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -322.606969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.606969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.899024 (E_RNA) where: Base-Base interactions energy: -228.158 where: short stacking energy: -101.511 Base-Backbone interact. energy: -0.132 local terms energy: -94.608232 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -25.277 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -400.186101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.186101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.382316 (E_RNA) where: Base-Base interactions energy: -271.428 where: short stacking energy: -124.670 Base-Backbone interact. energy: -0.151 local terms energy: -128.803218 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -37.124 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: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -388.789094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.789094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.140287 (E_RNA) where: Base-Base interactions energy: -262.252 where: short stacking energy: -117.929 Base-Backbone interact. energy: -1.527 local terms energy: -125.360438 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -367.341164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.341164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.421603 (E_RNA) where: Base-Base interactions energy: -250.300 where: short stacking energy: -109.855 Base-Backbone interact. energy: -0.585 local terms energy: -116.536080 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -31.130 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: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -362.417203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.417203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.488918 (E_RNA) where: Base-Base interactions energy: -246.540 where: short stacking energy: -107.023 Base-Backbone interact. energy: -0.409 local terms energy: -115.539830 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -30.043 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: 394 Temperature: 1.100000 Total energy: -369.356465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.356465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.702024 (E_RNA) where: Base-Base interactions energy: -252.465 where: short stacking energy: -115.222 Base-Backbone interact. energy: -0.004 local terms energy: -117.232575 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -351.193396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.193396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.790553 (E_RNA) where: Base-Base interactions energy: -238.287 where: short stacking energy: -98.489 Base-Backbone interact. energy: -0.009 local terms energy: -113.494306 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -29.352 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: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -353.488495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.488495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.553173 (E_RNA) where: Base-Base interactions energy: -252.499 where: short stacking energy: -111.303 Base-Backbone interact. energy: -0.889 local terms energy: -100.165042 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -336.687568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.687568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.776608 (E_RNA) where: Base-Base interactions energy: -230.461 where: short stacking energy: -99.368 Base-Backbone interact. energy: -0.165 local terms energy: -106.150556 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -29.015 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -319.663976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.663976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.358157 (E_RNA) where: Base-Base interactions energy: -223.677 where: short stacking energy: -91.903 Base-Backbone interact. energy: -0.018 local terms energy: -96.663802 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -22.693 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -338.726539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.726539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.857888 (E_RNA) where: Base-Base interactions energy: -234.012 where: short stacking energy: -100.871 Base-Backbone interact. energy: -0.108 local terms energy: -104.737998 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -31.161 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -394.526294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.526294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.560908 (E_RNA) where: Base-Base interactions energy: -275.153 where: short stacking energy: -128.674 Base-Backbone interact. energy: -0.014 local terms energy: -119.393625 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -38.411 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -379.911177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.911177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.191916 (E_RNA) where: Base-Base interactions energy: -265.966 where: short stacking energy: -117.687 Base-Backbone interact. energy: -0.006 local terms energy: -114.219542 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -375.600941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.600941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.666140 (E_RNA) where: Base-Base interactions energy: -250.111 where: short stacking energy: -117.183 Base-Backbone interact. energy: -0.137 local terms energy: -125.418431 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -36.288 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: 395 Temperature: 1.050000 Total energy: -367.082306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.082306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.097496 (E_RNA) where: Base-Base interactions energy: -244.525 where: short stacking energy: -106.326 Base-Backbone interact. energy: -0.215 local terms energy: -122.357074 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -32.426 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -373.309207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.309207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.486343 (E_RNA) where: Base-Base interactions energy: -257.077 where: short stacking energy: -119.239 Base-Backbone interact. energy: -0.070 local terms energy: -116.339610 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -36.649 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: 395 Temperature: 1.150000 Total energy: -353.904447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.904447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.109422 (E_RNA) where: Base-Base interactions energy: -241.952 where: short stacking energy: -116.212 Base-Backbone interact. energy: -0.011 local terms energy: -112.146433 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -35.385 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -343.068958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.068958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.721275 (E_RNA) where: Base-Base interactions energy: -237.672 where: short stacking energy: -108.049 Base-Backbone interact. energy: -0.019 local terms energy: -106.029850 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -30.819 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: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -337.269853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.269853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.399388 (E_RNA) where: Base-Base interactions energy: -246.995 where: short stacking energy: -95.426 Base-Backbone interact. energy: -0.415 local terms energy: -89.989279 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -14.361 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -27.455 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: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -338.452767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.452767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.863591 (E_RNA) where: Base-Base interactions energy: -228.553 where: short stacking energy: -105.018 Base-Backbone interact. energy: -0.606 local terms energy: -109.704457 where: bonds (distance) C4'-P energy: -11.398 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -35.213 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -325.635341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.635341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.687701 (E_RNA) where: Base-Base interactions energy: -224.661 where: short stacking energy: -99.384 Base-Backbone interact. energy: -0.364 local terms energy: -100.662704 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -387.491956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.491956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.622590 (E_RNA) where: Base-Base interactions energy: -262.527 where: short stacking energy: -119.375 Base-Backbone interact. energy: -0.055 local terms energy: -125.040500 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -34.107 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: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -387.414379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.414379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.520541 (E_RNA) where: Base-Base interactions energy: -264.916 where: short stacking energy: -123.712 Base-Backbone interact. energy: -0.021 local terms energy: -122.583334 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -382.478162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.478162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.561127 (E_RNA) where: Base-Base interactions energy: -258.535 where: short stacking energy: -104.739 Base-Backbone interact. energy: -0.098 local terms energy: -123.927551 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -31.016 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -365.653218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.653218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.238244 (E_RNA) where: Base-Base interactions energy: -247.861 where: short stacking energy: -115.828 Base-Backbone interact. energy: -0.575 local terms energy: -117.801657 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -35.703 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: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -370.259290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.259290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.599146 (E_RNA) where: Base-Base interactions energy: -253.850 where: short stacking energy: -111.800 Base-Backbone interact. energy: -1.194 local terms energy: -115.554812 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -352.003034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.003034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.125164 (E_RNA) where: Base-Base interactions energy: -245.922 where: short stacking energy: -103.936 Base-Backbone interact. energy: -0.229 local terms energy: -105.973691 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -354.996537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.996537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.308215 (E_RNA) where: Base-Base interactions energy: -248.727 where: short stacking energy: -108.647 Base-Backbone interact. energy: -0.022 local terms energy: -106.559053 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -321.125472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.125472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.134987 (E_RNA) where: Base-Base interactions energy: -223.567 where: short stacking energy: -96.016 Base-Backbone interact. energy: -0.286 local terms energy: -97.282774 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -28.564 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -347.816632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.816632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.024879 (E_RNA) where: Base-Base interactions energy: -233.938 where: short stacking energy: -102.795 Base-Backbone interact. energy: -0.290 local terms energy: -113.797045 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -31.300 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: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -309.013383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.013383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.075855 (E_RNA) where: Base-Base interactions energy: -211.385 where: short stacking energy: -93.419 Base-Backbone interact. energy: -0.459 local terms energy: -98.232430 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -30.427 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -404.289346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.289346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.372092 (E_RNA) where: Base-Base interactions energy: -273.370 where: short stacking energy: -126.739 Base-Backbone interact. energy: -1.114 local terms energy: -129.888781 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -37.445 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: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -385.160895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.160895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.060047 (E_RNA) where: Base-Base interactions energy: -254.454 where: short stacking energy: -108.554 Base-Backbone interact. energy: -0.004 local terms energy: -131.602188 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -388.281635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.281635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.363890 (E_RNA) where: Base-Base interactions energy: -270.188 where: short stacking energy: -120.378 Base-Backbone interact. energy: -0.595 local terms energy: -117.581289 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -38.675 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: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -371.153812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.153812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.321608 (E_RNA) where: Base-Base interactions energy: -243.364 where: short stacking energy: -102.095 Base-Backbone interact. energy: -0.337 local terms energy: -127.621131 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -33.877 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -357.243997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.243997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.344816 (E_RNA) where: Base-Base interactions energy: -246.597 where: short stacking energy: -108.205 Base-Backbone interact. energy: -0.006 local terms energy: -110.742468 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -363.773607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.773607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.017957 (E_RNA) where: Base-Base interactions energy: -244.639 where: short stacking energy: -110.971 Base-Backbone interact. energy: -0.100 local terms energy: -119.278758 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -34.163 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -351.137173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.137173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.402331 (E_RNA) where: Base-Base interactions energy: -239.481 where: short stacking energy: -108.565 Base-Backbone interact. energy: -0.765 local terms energy: -111.156144 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -33.277 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: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -343.261581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.261581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.419762 (E_RNA) where: Base-Base interactions energy: -230.504 where: short stacking energy: -99.301 Base-Backbone interact. energy: -0.032 local terms energy: -112.883460 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -28.850 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: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -335.313729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.313729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.792302 (E_RNA) where: Base-Base interactions energy: -229.373 where: short stacking energy: -105.080 Base-Backbone interact. energy: -0.054 local terms energy: -106.364983 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -32.307 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -339.378061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.378061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.595892 (E_RNA) where: Base-Base interactions energy: -233.899 where: short stacking energy: -105.031 Base-Backbone interact. energy: -0.000 local terms energy: -105.696683 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -34.561 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -397.443833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.443833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.456790 (E_RNA) where: Base-Base interactions energy: -270.664 where: short stacking energy: -121.142 Base-Backbone interact. energy: -0.144 local terms energy: -126.648315 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -380.100438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.100438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.226927 (E_RNA) where: Base-Base interactions energy: -261.986 where: short stacking energy: -121.213 Base-Backbone interact. energy: -0.011 local terms energy: -118.229464 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -371.570564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.570564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.125884 (E_RNA) where: Base-Base interactions energy: -247.643 where: short stacking energy: -109.950 Base-Backbone interact. energy: -0.099 local terms energy: -124.383762 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -35.425 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: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -362.541903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.541903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.824457 (E_RNA) where: Base-Base interactions energy: -247.389 where: short stacking energy: -117.581 Base-Backbone interact. energy: -0.035 local terms energy: -115.400490 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -362.333626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.333626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.407850 (E_RNA) where: Base-Base interactions energy: -244.285 where: short stacking energy: -112.002 Base-Backbone interact. energy: -0.461 local terms energy: -117.661594 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -35.260 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: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -359.859777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.859777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.004716 (E_RNA) where: Base-Base interactions energy: -244.610 where: short stacking energy: -110.632 Base-Backbone interact. energy: -0.016 local terms energy: -115.378835 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -33.037 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -346.438508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.438508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.852339 (E_RNA) where: Base-Base interactions energy: -236.550 where: short stacking energy: -106.351 Base-Backbone interact. energy: -0.031 local terms energy: -110.271533 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -324.624154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.624154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.280124 (E_RNA) where: Base-Base interactions energy: -216.332 where: short stacking energy: -94.729 Base-Backbone interact. energy: -0.109 local terms energy: -108.839770 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -33.370 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -336.847356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.847356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.097511 (E_RNA) where: Base-Base interactions energy: -227.295 where: short stacking energy: -95.932 Base-Backbone interact. energy: -0.037 local terms energy: -109.765647 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -29.792 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: 398 Temperature: 1.350000 Total energy: -315.056865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.056865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.447778 (E_RNA) where: Base-Base interactions energy: -222.097 where: short stacking energy: -93.916 Base-Backbone interact. energy: 0.325 local terms energy: -93.675189 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -31.250 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: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -395.109032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.109032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.287429 (E_RNA) where: Base-Base interactions energy: -271.133 where: short stacking energy: -118.286 Base-Backbone interact. energy: -0.001 local terms energy: -124.152861 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -34.506 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: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -396.084292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.084292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.203070 (E_RNA) where: Base-Base interactions energy: -270.062 where: short stacking energy: -121.582 Base-Backbone interact. energy: -2.979 local terms energy: -123.162419 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -39.920 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: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -384.403648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.403648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.019821 (E_RNA) where: Base-Base interactions energy: -262.459 where: short stacking energy: -118.768 Base-Backbone interact. energy: -1.972 local terms energy: -120.588856 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -37.538 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: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -387.903993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.903993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.994948 (E_RNA) where: Base-Base interactions energy: -259.106 where: short stacking energy: -116.168 Base-Backbone interact. energy: -0.001 local terms energy: -128.888082 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -365.963820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.963820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.638033 (E_RNA) where: Base-Base interactions energy: -245.742 where: short stacking energy: -107.073 Base-Backbone interact. energy: -0.042 local terms energy: -120.853467 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -358.781973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.781973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.237651 (E_RNA) where: Base-Base interactions energy: -244.372 where: short stacking energy: -108.672 Base-Backbone interact. energy: -0.315 local terms energy: -114.550493 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -31.496 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: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -355.390747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.390747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.556811 (E_RNA) where: Base-Base interactions energy: -248.058 where: short stacking energy: -104.906 Base-Backbone interact. energy: -0.056 local terms energy: -107.442825 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -329.722240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.722240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.986517 (E_RNA) where: Base-Base interactions energy: -230.638 where: short stacking energy: -101.460 Base-Backbone interact. energy: -0.124 local terms energy: -99.223923 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -31.936 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: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -312.314016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.314016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.300701 (E_RNA) where: Base-Base interactions energy: -204.930 where: short stacking energy: -86.110 Base-Backbone interact. energy: -0.156 local terms energy: -109.214014 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -29.716 Dist. restrs. and SS energy: 1.987 (S_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: 399 Temperature: 1.350000 Total energy: -338.494480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.494480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.841334 (E_RNA) where: Base-Base interactions energy: -241.150 where: short stacking energy: -100.195 Base-Backbone interact. energy: -0.333 local terms energy: -97.358175 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -28.571 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -396.149158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.149158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.204265 (E_RNA) where: Base-Base interactions energy: -268.558 where: short stacking energy: -120.303 Base-Backbone interact. energy: 2.170 local terms energy: -129.816307 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -38.154 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: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -384.527281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.527281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.586133 (E_RNA) where: Base-Base interactions energy: -264.286 where: short stacking energy: -117.349 Base-Backbone interact. energy: -0.000 local terms energy: -120.299865 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -32.049 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -373.082411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.082411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.304716 (E_RNA) where: Base-Base interactions energy: -253.627 where: short stacking energy: -116.231 Base-Backbone interact. energy: -0.057 local terms energy: -119.620874 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -36.927 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: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -371.303532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.303532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.441578 (E_RNA) where: Base-Base interactions energy: -247.097 where: short stacking energy: -107.064 Base-Backbone interact. energy: -0.500 local terms energy: -123.844791 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -34.939 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -361.679560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.679560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.988418 (E_RNA) where: Base-Base interactions energy: -250.064 where: short stacking energy: -110.343 Base-Backbone interact. energy: -0.002 local terms energy: -111.922853 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -35.971 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: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -359.679717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.679717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.759573 (E_RNA) where: Base-Base interactions energy: -243.152 where: short stacking energy: -104.535 Base-Backbone interact. energy: -0.014 local terms energy: -116.593590 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -31.028 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: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -339.412597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.412597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.808746 (E_RNA) where: Base-Base interactions energy: -234.581 where: short stacking energy: -104.287 Base-Backbone interact. energy: -0.303 local terms energy: -104.925026 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -30.487 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -347.383269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.383269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.812769 (E_RNA) where: Base-Base interactions energy: -229.280 where: short stacking energy: -103.937 Base-Backbone interact. energy: -0.012 local terms energy: -118.520530 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -35.592 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -291.566126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.566126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.044649 (E_RNA) where: Base-Base interactions energy: -194.670 where: short stacking energy: -83.681 Base-Backbone interact. energy: -0.659 local terms energy: -101.715767 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -24.895 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -333.531140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.531140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.776960 (E_RNA) where: Base-Base interactions energy: -220.568 where: short stacking energy: -88.935 Base-Backbone interact. energy: -0.013 local terms energy: -113.195961 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -31.324 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -393.919694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.919694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.110166 (E_RNA) where: Base-Base interactions energy: -273.018 where: short stacking energy: -121.029 Base-Backbone interact. energy: -0.718 local terms energy: -120.374212 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -378.137827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.137827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.186352 (E_RNA) where: Base-Base interactions energy: -253.717 where: short stacking energy: -113.406 Base-Backbone interact. energy: -0.091 local terms energy: -124.378405 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -35.936 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: 401 Temperature: 1.000000 Total energy: -371.822010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.822010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.421310 (E_RNA) where: Base-Base interactions energy: -249.524 where: short stacking energy: -110.204 Base-Backbone interact. energy: -0.250 local terms energy: -122.648050 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -367.389146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.389146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.664541 (E_RNA) where: Base-Base interactions energy: -246.619 where: short stacking energy: -108.625 Base-Backbone interact. energy: -0.418 local terms energy: -120.627783 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -34.387 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: 401 Temperature: 1.100000 Total energy: -362.528769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.528769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.061393 (E_RNA) where: Base-Base interactions energy: -244.154 where: short stacking energy: -113.305 Base-Backbone interact. energy: -1.789 local terms energy: -117.118418 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -360.319243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.319243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.442666 (E_RNA) where: Base-Base interactions energy: -247.577 where: short stacking energy: -110.647 Base-Backbone interact. energy: -0.017 local terms energy: -112.848369 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -32.245 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: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -348.280819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.280819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.359732 (E_RNA) where: Base-Base interactions energy: -236.260 where: short stacking energy: -101.427 Base-Backbone interact. energy: -0.710 local terms energy: -111.389132 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -30.929 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: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -328.374608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.374608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.019602 (E_RNA) where: Base-Base interactions energy: -215.709 where: short stacking energy: -92.299 Base-Backbone interact. energy: -0.004 local terms energy: -113.305670 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -27.402 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -329.585827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.585827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.726623 (E_RNA) where: Base-Base interactions energy: -226.557 where: short stacking energy: -99.878 Base-Backbone interact. energy: -0.006 local terms energy: -103.163154 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -29.820 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: 401 Temperature: 1.350000 Total energy: -314.061228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.061228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.376840 (E_RNA) where: Base-Base interactions energy: -220.588 where: short stacking energy: -92.170 Base-Backbone interact. energy: -0.021 local terms energy: -93.768062 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -26.764 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: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -392.619588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.619588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.949983 (E_RNA) where: Base-Base interactions energy: -266.781 where: short stacking energy: -119.440 Base-Backbone interact. energy: 0.238 local terms energy: -126.406969 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -388.952070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.952070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.098655 (E_RNA) where: Base-Base interactions energy: -263.973 where: short stacking energy: -116.648 Base-Backbone interact. energy: -1.662 local terms energy: -123.463728 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -369.538633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.538633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.915216 (E_RNA) where: Base-Base interactions energy: -251.871 where: short stacking energy: -111.066 Base-Backbone interact. energy: -0.194 local terms energy: -117.849541 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -31.853 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -373.288153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.288153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.561387 (E_RNA) where: Base-Base interactions energy: -256.952 where: short stacking energy: -109.239 Base-Backbone interact. energy: 0.168 local terms energy: -116.776603 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -360.799533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.799533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.820483 (E_RNA) where: Base-Base interactions energy: -247.308 where: short stacking energy: -108.693 Base-Backbone interact. energy: -0.005 local terms energy: -113.508041 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -32.240 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -357.002818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.002818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.152961 (E_RNA) where: Base-Base interactions energy: -254.355 where: short stacking energy: -114.713 Base-Backbone interact. energy: 0.356 local terms energy: -103.154777 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -33.781 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -342.598167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.598167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.706045 (E_RNA) where: Base-Base interactions energy: -229.652 where: short stacking energy: -97.958 Base-Backbone interact. energy: -0.027 local terms energy: -113.026846 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -29.577 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: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -343.540132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.540132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.820520 (E_RNA) where: Base-Base interactions energy: -232.266 where: short stacking energy: -101.864 Base-Backbone interact. energy: -0.021 local terms energy: -111.532829 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -33.464 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: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -336.099872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.099872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.385185 (E_RNA) where: Base-Base interactions energy: -229.509 where: short stacking energy: -103.452 Base-Backbone interact. energy: -0.099 local terms energy: -106.777144 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -33.896 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: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -337.090577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.090577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.197775 (E_RNA) where: Base-Base interactions energy: -236.018 where: short stacking energy: -93.736 Base-Backbone interact. energy: -0.387 local terms energy: -100.792599 where: bonds (distance) C4'-P energy: -10.178 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -29.943 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -392.072832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.072832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.118690 (E_RNA) where: Base-Base interactions energy: -270.107 where: short stacking energy: -126.322 Base-Backbone interact. energy: -0.008 local terms energy: -122.004431 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -388.185511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.185511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.311174 (E_RNA) where: Base-Base interactions energy: -266.487 where: short stacking energy: -117.590 Base-Backbone interact. energy: -0.001 local terms energy: -121.823505 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -372.784984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.784984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.931147 (E_RNA) where: Base-Base interactions energy: -252.290 where: short stacking energy: -111.753 Base-Backbone interact. energy: -0.060 local terms energy: -120.580650 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -34.737 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -362.347502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.347502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.549785 (E_RNA) where: Base-Base interactions energy: -256.372 where: short stacking energy: -120.048 Base-Backbone interact. energy: -1.500 local terms energy: -104.678064 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -36.394 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: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -370.877046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.877046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.097072 (E_RNA) where: Base-Base interactions energy: -266.052 where: short stacking energy: -111.744 Base-Backbone interact. energy: 2.834 local terms energy: -107.878871 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -31.578 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -351.171063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.171063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.431355 (E_RNA) where: Base-Base interactions energy: -243.888 where: short stacking energy: -110.178 Base-Backbone interact. energy: 0.027 local terms energy: -107.569970 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -27.407 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: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -351.852706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.852706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.068783 (E_RNA) where: Base-Base interactions energy: -242.483 where: short stacking energy: -105.429 Base-Backbone interact. energy: -0.159 local terms energy: -109.426254 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -27.372 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: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -344.148804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.148804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.830760 (E_RNA) where: Base-Base interactions energy: -232.175 where: short stacking energy: -102.887 Base-Backbone interact. energy: -0.006 local terms energy: -112.649213 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -31.821 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: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -333.476815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.476815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.867481 (E_RNA) where: Base-Base interactions energy: -229.870 where: short stacking energy: -104.929 Base-Backbone interact. energy: -0.063 local terms energy: -103.934840 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -28.679 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -321.432707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.432707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.741143 (E_RNA) where: Base-Base interactions energy: -230.751 where: short stacking energy: -91.101 Base-Backbone interact. energy: 1.691 local terms energy: -92.680765 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -25.281 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: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -389.943182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.943182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.133473 (E_RNA) where: Base-Base interactions energy: -264.154 where: short stacking energy: -113.329 Base-Backbone interact. energy: -0.380 local terms energy: -125.599518 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -392.349347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.349347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.482982 (E_RNA) where: Base-Base interactions energy: -272.658 where: short stacking energy: -123.197 Base-Backbone interact. energy: -0.003 local terms energy: -119.821541 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -37.619 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: 404 Temperature: 1.000000 Total energy: -374.538701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.538701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.924386 (E_RNA) where: Base-Base interactions energy: -252.907 where: short stacking energy: -110.758 Base-Backbone interact. energy: -0.600 local terms energy: -121.417400 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -33.175 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -376.613347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.613347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.702191 (E_RNA) where: Base-Base interactions energy: -254.841 where: short stacking energy: -116.009 Base-Backbone interact. energy: -0.866 local terms energy: -120.994462 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -358.094396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.094396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.364619 (E_RNA) where: Base-Base interactions energy: -253.185 where: short stacking energy: -109.162 Base-Backbone interact. energy: 0.093 local terms energy: -105.273253 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -30.618 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -349.494898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.494898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.709811 (E_RNA) where: Base-Base interactions energy: -235.491 where: short stacking energy: -96.917 Base-Backbone interact. energy: -0.008 local terms energy: -114.210750 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -34.037 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: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -346.983324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.983324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.661091 (E_RNA) where: Base-Base interactions energy: -233.150 where: short stacking energy: -96.820 Base-Backbone interact. energy: -1.310 local terms energy: -113.200688 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -33.691 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: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -350.928166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.928166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.988751 (E_RNA) where: Base-Base interactions energy: -233.369 where: short stacking energy: -102.459 Base-Backbone interact. energy: -0.066 local terms energy: -117.554510 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -27.748 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -340.952503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.952503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.148558 (E_RNA) where: Base-Base interactions energy: -229.442 where: short stacking energy: -91.959 Base-Backbone interact. energy: -0.098 local terms energy: -111.608771 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -31.361 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: 404 Temperature: 1.350000 Total energy: -314.508781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.508781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.639454 (E_RNA) where: Base-Base interactions energy: -217.937 where: short stacking energy: -89.924 Base-Backbone interact. energy: -0.028 local terms energy: -96.674150 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -30.345 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -388.555540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.555540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.195595 (E_RNA) where: Base-Base interactions energy: -263.141 where: short stacking energy: -118.418 Base-Backbone interact. energy: -0.416 local terms energy: -125.638467 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -37.608 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: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -381.001611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.001611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.289892 (E_RNA) where: Base-Base interactions energy: -257.938 where: short stacking energy: -111.127 Base-Backbone interact. energy: -0.015 local terms energy: -123.336851 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -33.894 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -369.894296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.894296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.990584 (E_RNA) where: Base-Base interactions energy: -246.590 where: short stacking energy: -110.642 Base-Backbone interact. energy: -0.052 local terms energy: -123.349045 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -33.731 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: 405 Temperature: 1.050000 Total energy: -372.517546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.517546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.607309 (E_RNA) where: Base-Base interactions energy: -258.437 where: short stacking energy: -112.698 Base-Backbone interact. energy: -0.007 local terms energy: -114.163852 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -364.202459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.202459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.295606 (E_RNA) where: Base-Base interactions energy: -245.357 where: short stacking energy: -106.356 Base-Backbone interact. energy: -0.038 local terms energy: -118.900202 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -354.073872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.073872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.560765 (E_RNA) where: Base-Base interactions energy: -233.085 where: short stacking energy: -107.044 Base-Backbone interact. energy: -0.007 local terms energy: -121.469010 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -348.299403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.299403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.481381 (E_RNA) where: Base-Base interactions energy: -235.272 where: short stacking energy: -107.542 Base-Backbone interact. energy: -0.138 local terms energy: -113.071402 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -31.690 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: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -334.340227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.340227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.865421 (E_RNA) where: Base-Base interactions energy: -233.296 where: short stacking energy: -95.585 Base-Backbone interact. energy: -0.004 local terms energy: -101.565221 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -28.850 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -331.033278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.033278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.071231 (E_RNA) where: Base-Base interactions energy: -223.083 where: short stacking energy: -100.777 Base-Backbone interact. energy: 0.014 local terms energy: -108.001995 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -27.915 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -340.629373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.629373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.781169 (E_RNA) where: Base-Base interactions energy: -230.872 where: short stacking energy: -104.414 Base-Backbone interact. energy: 0.163 local terms energy: -110.071958 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -33.624 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -396.924606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.924606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.126232 (E_RNA) where: Base-Base interactions energy: -266.423 where: short stacking energy: -118.214 Base-Backbone interact. energy: -0.256 local terms energy: -130.447603 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -33.800 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: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -392.479254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.479254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.526252 (E_RNA) where: Base-Base interactions energy: -262.188 where: short stacking energy: -114.940 Base-Backbone interact. energy: -0.944 local terms energy: -129.394523 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -379.267932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.267932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.373431 (E_RNA) where: Base-Base interactions energy: -254.880 where: short stacking energy: -112.642 Base-Backbone interact. energy: -0.760 local terms energy: -123.733231 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -33.079 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -375.921066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.921066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.002301 (E_RNA) where: Base-Base interactions energy: -255.312 where: short stacking energy: -114.776 Base-Backbone interact. energy: -0.755 local terms energy: -119.935120 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -34.060 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -369.352160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.352160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.616833 (E_RNA) where: Base-Base interactions energy: -256.447 where: short stacking energy: -119.821 Base-Backbone interact. energy: -0.003 local terms energy: -113.166793 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -353.094057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.094057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.122829 (E_RNA) where: Base-Base interactions energy: -246.326 where: short stacking energy: -112.568 Base-Backbone interact. energy: -0.047 local terms energy: -106.749276 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -33.138 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -347.334295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.334295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.422660 (E_RNA) where: Base-Base interactions energy: -232.031 where: short stacking energy: -104.198 Base-Backbone interact. energy: -0.046 local terms energy: -115.345545 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -30.298 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: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -346.923925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.923925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.063755 (E_RNA) where: Base-Base interactions energy: -238.569 where: short stacking energy: -102.790 Base-Backbone interact. energy: -1.026 local terms energy: -107.468539 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -32.538 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: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -333.228073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.228073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.396897 (E_RNA) where: Base-Base interactions energy: -233.387 where: short stacking energy: -102.611 Base-Backbone interact. energy: -0.087 local terms energy: -99.923108 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -31.676 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: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -329.516524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.516524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.604020 (E_RNA) where: Base-Base interactions energy: -229.554 where: short stacking energy: -103.633 Base-Backbone interact. energy: -0.081 local terms energy: -99.968299 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -31.789 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -388.714644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.714644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.832635 (E_RNA) where: Base-Base interactions energy: -261.145 where: short stacking energy: -122.705 Base-Backbone interact. energy: -0.301 local terms energy: -127.385930 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -35.845 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -381.781784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.781784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.943144 (E_RNA) where: Base-Base interactions energy: -262.038 where: short stacking energy: -117.905 Base-Backbone interact. energy: -0.864 local terms energy: -119.040758 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -35.520 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: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -373.294663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.294663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.453082 (E_RNA) where: Base-Base interactions energy: -248.826 where: short stacking energy: -117.370 Base-Backbone interact. energy: -0.487 local terms energy: -124.139721 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -377.760179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.760179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.791100 (E_RNA) where: Base-Base interactions energy: -261.574 where: short stacking energy: -109.704 Base-Backbone interact. energy: -0.397 local terms energy: -115.819498 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -34.631 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: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -364.516105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.516105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.570548 (E_RNA) where: Base-Base interactions energy: -246.470 where: short stacking energy: -107.209 Base-Backbone interact. energy: -0.007 local terms energy: -118.092743 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -34.941 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: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -351.701578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.701578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.933808 (E_RNA) where: Base-Base interactions energy: -245.790 where: short stacking energy: -109.557 Base-Backbone interact. energy: -0.138 local terms energy: -106.005751 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -32.372 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: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -352.581411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.581411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.913700 (E_RNA) where: Base-Base interactions energy: -247.009 where: short stacking energy: -114.352 Base-Backbone interact. energy: -0.019 local terms energy: -105.885200 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -32.710 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -337.250431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.250431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.491848 (E_RNA) where: Base-Base interactions energy: -233.549 where: short stacking energy: -101.528 Base-Backbone interact. energy: -0.090 local terms energy: -103.852369 where: bonds (distance) C4'-P energy: -11.914 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -35.384 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: 407 Temperature: 1.300000 Total energy: -337.953119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.953119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.011050 (E_RNA) where: Base-Base interactions energy: -240.564 where: short stacking energy: -104.056 Base-Backbone interact. energy: -0.004 local terms energy: -97.443258 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -11.816 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -324.901397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.901397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.116055 (E_RNA) where: Base-Base interactions energy: -229.558 where: short stacking energy: -99.353 Base-Backbone interact. energy: -0.436 local terms energy: -95.122643 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -389.337492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.337492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.367706 (E_RNA) where: Base-Base interactions energy: -264.073 where: short stacking energy: -117.894 Base-Backbone interact. energy: 0.438 local terms energy: -125.732490 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -35.174 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: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -390.634540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.634540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.885886 (E_RNA) where: Base-Base interactions energy: -269.296 where: short stacking energy: -115.845 Base-Backbone interact. energy: 0.643 local terms energy: -122.232646 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -382.745990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.745990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.801048 (E_RNA) where: Base-Base interactions energy: -266.404 where: short stacking energy: -124.208 Base-Backbone interact. energy: -0.067 local terms energy: -116.331018 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -362.853655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.853655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.120088 (E_RNA) where: Base-Base interactions energy: -249.093 where: short stacking energy: -108.531 Base-Backbone interact. energy: -0.619 local terms energy: -113.408111 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -33.018 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: 408 Temperature: 1.100000 Total energy: -366.570066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.570066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.605345 (E_RNA) where: Base-Base interactions energy: -249.443 where: short stacking energy: -104.699 Base-Backbone interact. energy: -0.001 local terms energy: -117.160846 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -30.786 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -349.652490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.652490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.123956 (E_RNA) where: Base-Base interactions energy: -239.744 where: short stacking energy: -113.025 Base-Backbone interact. energy: -0.097 local terms energy: -110.283533 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -30.422 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: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -339.252009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.252009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.553390 (E_RNA) where: Base-Base interactions energy: -233.745 where: short stacking energy: -103.815 Base-Backbone interact. energy: -0.746 local terms energy: -105.061508 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -26.235 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -349.848946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.848946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.352146 (E_RNA) where: Base-Base interactions energy: -236.165 where: short stacking energy: -100.406 Base-Backbone interact. energy: -1.384 local terms energy: -112.803100 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -327.745299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.745299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.382398 (E_RNA) where: Base-Base interactions energy: -224.680 where: short stacking energy: -96.860 Base-Backbone interact. energy: -0.014 local terms energy: -103.688392 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -28.111 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -324.483800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.483800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.988921 (E_RNA) where: Base-Base interactions energy: -222.507 where: short stacking energy: -100.300 Base-Backbone interact. energy: -1.037 local terms energy: -101.445022 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -7.421 tors. eta vs tors. theta energy: -30.657 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -392.755641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.755641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.782562 (E_RNA) where: Base-Base interactions energy: -267.290 where: short stacking energy: -119.500 Base-Backbone interact. energy: -0.748 local terms energy: -124.745114 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -35.845 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -389.387005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.387005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.387005 (E_RNA) where: Base-Base interactions energy: -257.158 where: short stacking energy: -120.680 Base-Backbone interact. energy: -0.865 local terms energy: -131.364411 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -388.100440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.100440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.215456 (E_RNA) where: Base-Base interactions energy: -265.705 where: short stacking energy: -118.049 Base-Backbone interact. energy: -0.002 local terms energy: -122.508724 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -36.008 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: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -366.715766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.715766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.194874 (E_RNA) where: Base-Base interactions energy: -245.716 where: short stacking energy: -115.513 Base-Backbone interact. energy: -0.130 local terms energy: -121.349323 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -34.576 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: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -352.583775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.583775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.972174 (E_RNA) where: Base-Base interactions energy: -242.281 where: short stacking energy: -111.049 Base-Backbone interact. energy: -0.369 local terms energy: -110.322254 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -30.955 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -345.937905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.937905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.200889 (E_RNA) where: Base-Base interactions energy: -230.492 where: short stacking energy: -99.317 Base-Backbone interact. energy: -0.004 local terms energy: -115.705123 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -33.317 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -356.831618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.831618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.196598 (E_RNA) where: Base-Base interactions energy: -236.540 where: short stacking energy: -97.199 Base-Backbone interact. energy: -0.211 local terms energy: -120.445713 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -32.584 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -354.804997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.804997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.508123 (E_RNA) where: Base-Base interactions energy: -242.986 where: short stacking energy: -105.600 Base-Backbone interact. energy: -0.167 local terms energy: -112.354573 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -31.090 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -339.439667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.439667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.538533 (E_RNA) where: Base-Base interactions energy: -245.612 where: short stacking energy: -103.787 Base-Backbone interact. energy: -0.032 local terms energy: -93.895375 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -32.797 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: 409 Temperature: 1.350000 Total energy: -326.145310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.145310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.311019 (E_RNA) where: Base-Base interactions energy: -229.456 where: short stacking energy: -99.246 Base-Backbone interact. energy: -0.021 local terms energy: -96.834394 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -26.937 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: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -391.872970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.872970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.938021 (E_RNA) where: Base-Base interactions energy: -266.379 where: short stacking energy: -117.485 Base-Backbone interact. energy: -0.028 local terms energy: -125.531224 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -35.554 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: 410 Temperature: 0.950000 Total energy: -383.917064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.917064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.086158 (E_RNA) where: Base-Base interactions energy: -257.960 where: short stacking energy: -113.167 Base-Backbone interact. energy: -0.103 local terms energy: -126.022818 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -372.177872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.177872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.301915 (E_RNA) where: Base-Base interactions energy: -250.195 where: short stacking energy: -107.899 Base-Backbone interact. energy: -0.004 local terms energy: -122.102765 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -33.067 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -370.882612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.882612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.983699 (E_RNA) where: Base-Base interactions energy: -250.336 where: short stacking energy: -108.686 Base-Backbone interact. energy: -1.997 local terms energy: -118.651353 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -35.516 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -364.888266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.888266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.185958 (E_RNA) where: Base-Base interactions energy: -250.900 where: short stacking energy: -103.712 Base-Backbone interact. energy: -0.381 local terms energy: -113.905271 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -35.335 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: 410 Temperature: 1.150000 Total energy: -359.640603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.640603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.852749 (E_RNA) where: Base-Base interactions energy: -249.747 where: short stacking energy: -114.050 Base-Backbone interact. energy: -0.239 local terms energy: -109.866584 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -35.136 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: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -355.269856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.269856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.720581 (E_RNA) where: Base-Base interactions energy: -237.701 where: short stacking energy: -96.990 Base-Backbone interact. energy: -0.003 local terms energy: -118.015864 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -326.076804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.076804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.245518 (E_RNA) where: Base-Base interactions energy: -218.157 where: short stacking energy: -92.057 Base-Backbone interact. energy: -0.403 local terms energy: -107.685119 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -25.996 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -340.767564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.767564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.536193 (E_RNA) where: Base-Base interactions energy: -234.756 where: short stacking energy: -100.821 Base-Backbone interact. energy: 0.260 local terms energy: -107.039782 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -35.821 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -324.565441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.565441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.787900 (E_RNA) where: Base-Base interactions energy: -221.267 where: short stacking energy: -92.338 Base-Backbone interact. energy: -0.002 local terms energy: -103.518791 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -386.816881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.816881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.045038 (E_RNA) where: Base-Base interactions energy: -265.144 where: short stacking energy: -112.792 Base-Backbone interact. energy: -0.515 local terms energy: -121.386715 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -34.224 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: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -388.884519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.884519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.219191 (E_RNA) where: Base-Base interactions energy: -262.344 where: short stacking energy: -117.841 Base-Backbone interact. energy: -0.006 local terms energy: -126.869799 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -390.965554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.965554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.063628 (E_RNA) where: Base-Base interactions energy: -273.721 where: short stacking energy: -119.025 Base-Backbone interact. energy: -0.015 local terms energy: -117.328014 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -36.664 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: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -374.938394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.938394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.938394 (E_RNA) where: Base-Base interactions energy: -253.460 where: short stacking energy: -114.750 Base-Backbone interact. energy: -0.207 local terms energy: -121.271336 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -356.106307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.106307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.286233 (E_RNA) where: Base-Base interactions energy: -240.561 where: short stacking energy: -106.273 Base-Backbone interact. energy: -1.530 local terms energy: -114.194670 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -364.697370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.697370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.804108 (E_RNA) where: Base-Base interactions energy: -248.043 where: short stacking energy: -113.996 Base-Backbone interact. energy: -0.947 local terms energy: -115.813974 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -30.581 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -336.307983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.307983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.815471 (E_RNA) where: Base-Base interactions energy: -229.541 where: short stacking energy: -101.249 Base-Backbone interact. energy: -0.173 local terms energy: -107.101219 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -32.447 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -350.392910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.392910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.647998 (E_RNA) where: Base-Base interactions energy: -236.768 where: short stacking energy: -94.232 Base-Backbone interact. energy: -0.799 local terms energy: -113.081031 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -31.613 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: 411 Temperature: 1.300000 Total energy: -341.570065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.570065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.708860 (E_RNA) where: Base-Base interactions energy: -240.973 where: short stacking energy: -103.979 Base-Backbone interact. energy: -0.045 local terms energy: -100.690765 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -30.818 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: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -319.439113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.439113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.902678 (E_RNA) where: Base-Base interactions energy: -222.595 where: short stacking energy: -95.232 Base-Backbone interact. energy: -0.757 local terms energy: -96.551255 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -28.238 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -399.522291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.522291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.878152 (E_RNA) where: Base-Base interactions energy: -281.292 where: short stacking energy: -123.973 Base-Backbone interact. energy: -0.440 local terms energy: -118.145758 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -396.339841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.339841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.456561 (E_RNA) where: Base-Base interactions energy: -267.831 where: short stacking energy: -120.729 Base-Backbone interact. energy: -0.002 local terms energy: -128.623811 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -36.236 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: 412 Temperature: 1.000000 Total energy: -381.496883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.496883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.876566 (E_RNA) where: Base-Base interactions energy: -263.628 where: short stacking energy: -120.935 Base-Backbone interact. energy: -0.262 local terms energy: -117.986782 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -36.507 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: 412 Temperature: 1.050000 Total energy: -365.460568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.460568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.562906 (E_RNA) where: Base-Base interactions energy: -249.905 where: short stacking energy: -107.768 Base-Backbone interact. energy: 0.065 local terms energy: -115.722618 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -29.186 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: 412 Temperature: 1.100000 Total energy: -364.062336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.062336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.351548 (E_RNA) where: Base-Base interactions energy: -247.458 where: short stacking energy: -111.150 Base-Backbone interact. energy: -0.002 local terms energy: -116.891314 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -29.383 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -352.077559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.077559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.493076 (E_RNA) where: Base-Base interactions energy: -241.479 where: short stacking energy: -103.935 Base-Backbone interact. energy: -0.327 local terms energy: -110.687490 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -29.489 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -351.369275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.369275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.051555 (E_RNA) where: Base-Base interactions energy: -235.534 where: short stacking energy: -107.095 Base-Backbone interact. energy: -0.576 local terms energy: -115.941131 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -33.565 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: 412 Temperature: 1.250000 Total energy: -347.187332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.187332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.248260 (E_RNA) where: Base-Base interactions energy: -239.296 where: short stacking energy: -100.570 Base-Backbone interact. energy: -0.103 local terms energy: -107.849974 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -31.755 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -341.287431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.287431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.678626 (E_RNA) where: Base-Base interactions energy: -229.881 where: short stacking energy: -101.919 Base-Backbone interact. energy: 0.347 local terms energy: -112.145471 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -32.940 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -305.378366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.378366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.947115 (E_RNA) where: Base-Base interactions energy: -198.847 where: short stacking energy: -93.791 Base-Backbone interact. energy: -0.243 local terms energy: -106.856162 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -32.844 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: 413 Temperature: 0.900000 Total energy: -393.094950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.094950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.150497 (E_RNA) where: Base-Base interactions energy: -264.009 where: short stacking energy: -118.120 Base-Backbone interact. energy: -0.005 local terms energy: -129.136902 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -39.518 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: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -378.970211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.970211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.167628 (E_RNA) where: Base-Base interactions energy: -258.247 where: short stacking energy: -111.325 Base-Backbone interact. energy: -0.080 local terms energy: -120.840994 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -32.175 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -383.066629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.066629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.267135 (E_RNA) where: Base-Base interactions energy: -266.287 where: short stacking energy: -125.573 Base-Backbone interact. energy: -0.579 local terms energy: -116.401758 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -368.414303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.414303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.612266 (E_RNA) where: Base-Base interactions energy: -249.379 where: short stacking energy: -109.943 Base-Backbone interact. energy: -0.220 local terms energy: -119.013983 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -32.049 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -367.229686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.229686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.115867 (E_RNA) where: Base-Base interactions energy: -243.121 where: short stacking energy: -108.933 Base-Backbone interact. energy: -0.068 local terms energy: -124.926782 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -350.286005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.286005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.470418 (E_RNA) where: Base-Base interactions energy: -235.753 where: short stacking energy: -107.023 Base-Backbone interact. energy: -0.022 local terms energy: -114.696035 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -34.163 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -343.181519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.181519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.293011 (E_RNA) where: Base-Base interactions energy: -245.434 where: short stacking energy: -107.283 Base-Backbone interact. energy: -0.548 local terms energy: -97.310938 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -29.595 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -335.080031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.080031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.863936 (E_RNA) where: Base-Base interactions energy: -221.446 where: short stacking energy: -101.405 Base-Backbone interact. energy: -0.156 local terms energy: -114.262432 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -34.004 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -324.050912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.050912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.149495 (E_RNA) where: Base-Base interactions energy: -228.033 where: short stacking energy: -103.060 Base-Backbone interact. energy: -0.003 local terms energy: -96.114046 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -10.230 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -29.655 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: 413 Temperature: 1.350000 Total energy: -313.587156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.587156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.271873 (E_RNA) where: Base-Base interactions energy: -207.436 where: short stacking energy: -86.234 Base-Backbone interact. energy: 1.126 local terms energy: -107.961374 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -29.405 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: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -392.390024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.390024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.541943 (E_RNA) where: Base-Base interactions energy: -265.709 where: short stacking energy: -120.797 Base-Backbone interact. energy: -0.036 local terms energy: -126.796540 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -397.914172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.914172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.170178 (E_RNA) where: Base-Base interactions energy: -264.562 where: short stacking energy: -118.089 Base-Backbone interact. energy: -0.885 local terms energy: -132.722950 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -33.626 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: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -379.510548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.510548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.776298 (E_RNA) where: Base-Base interactions energy: -255.107 where: short stacking energy: -124.739 Base-Backbone interact. energy: -0.045 local terms energy: -124.624470 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -369.152929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.152929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.331836 (E_RNA) where: Base-Base interactions energy: -248.587 where: short stacking energy: -113.783 Base-Backbone interact. energy: -0.101 local terms energy: -120.644297 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -35.034 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: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -364.201045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.201045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.319900 (E_RNA) where: Base-Base interactions energy: -251.894 where: short stacking energy: -109.951 Base-Backbone interact. energy: -0.005 local terms energy: -112.421167 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -35.240 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: 414 Temperature: 1.150000 Total energy: -356.303888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.303888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.427280 (E_RNA) where: Base-Base interactions energy: -245.326 where: short stacking energy: -107.133 Base-Backbone interact. energy: -0.002 local terms energy: -111.099615 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -33.158 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: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -358.871487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.871487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.907480 (E_RNA) where: Base-Base interactions energy: -256.960 where: short stacking energy: -112.179 Base-Backbone interact. energy: -0.007 local terms energy: -101.939821 where: bonds (distance) C4'-P energy: -7.600 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -36.587 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: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -337.496608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.496608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.859793 (E_RNA) where: Base-Base interactions energy: -236.620 where: short stacking energy: -109.281 Base-Backbone interact. energy: -0.107 local terms energy: -101.133591 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -32.005 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: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -323.388419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.388419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.613573 (E_RNA) where: Base-Base interactions energy: -218.439 where: short stacking energy: -94.698 Base-Backbone interact. energy: -0.009 local terms energy: -105.165778 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -27.938 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -279.520119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.520119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.142085 (E_RNA) where: Base-Base interactions energy: -189.544 where: short stacking energy: -77.013 Base-Backbone interact. energy: -0.455 local terms energy: -90.143834 where: bonds (distance) C4'-P energy: -12.055 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -22.423 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: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -399.209077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.209077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.251843 (E_RNA) where: Base-Base interactions energy: -271.935 where: short stacking energy: -124.852 Base-Backbone interact. energy: -0.241 local terms energy: -127.075250 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -37.196 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: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -380.403519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.403519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.628360 (E_RNA) where: Base-Base interactions energy: -266.823 where: short stacking energy: -107.723 Base-Backbone interact. energy: -0.310 local terms energy: -113.495306 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -30.484 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: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -378.140419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.140419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.262645 (E_RNA) where: Base-Base interactions energy: -259.679 where: short stacking energy: -112.022 Base-Backbone interact. energy: -0.001 local terms energy: -118.582806 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -34.370 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: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -376.249143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.249143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.626529 (E_RNA) where: Base-Base interactions energy: -252.893 where: short stacking energy: -116.569 Base-Backbone interact. energy: -0.442 local terms energy: -123.291731 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -37.535 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: 415 Temperature: 1.100000 Total energy: -354.300698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.300698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.524808 (E_RNA) where: Base-Base interactions energy: -238.789 where: short stacking energy: -106.199 Base-Backbone interact. energy: -0.017 local terms energy: -115.718929 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -34.892 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: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -357.288271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.288271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.393328 (E_RNA) where: Base-Base interactions energy: -252.295 where: short stacking energy: -107.474 Base-Backbone interact. energy: -0.004 local terms energy: -105.094551 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -29.539 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -341.585111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.585111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.930222 (E_RNA) where: Base-Base interactions energy: -234.259 where: short stacking energy: -105.118 Base-Backbone interact. energy: -0.020 local terms energy: -107.651070 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -33.321 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: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -342.372341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.372341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.638286 (E_RNA) where: Base-Base interactions energy: -227.511 where: short stacking energy: -104.360 Base-Backbone interact. energy: -0.037 local terms energy: -115.090491 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -324.710937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.710937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.273678 (E_RNA) where: Base-Base interactions energy: -221.830 where: short stacking energy: -95.711 Base-Backbone interact. energy: -0.399 local terms energy: -103.044467 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -28.069 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -314.739820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.739820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.887829 (E_RNA) where: Base-Base interactions energy: -224.400 where: short stacking energy: -91.873 Base-Backbone interact. energy: -0.044 local terms energy: -90.443750 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -8.925 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -29.755 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -399.861360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.861360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.011090 (E_RNA) where: Base-Base interactions energy: -270.900 where: short stacking energy: -120.266 Base-Backbone interact. energy: -0.539 local terms energy: -128.571636 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -35.203 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: 416 Temperature: 0.950000 Total energy: -380.310147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.310147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.387543 (E_RNA) where: Base-Base interactions energy: -254.703 where: short stacking energy: -113.095 Base-Backbone interact. energy: 0.045 local terms energy: -125.729294 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -34.139 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -374.655256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.655256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.894800 (E_RNA) where: Base-Base interactions energy: -254.128 where: short stacking energy: -113.216 Base-Backbone interact. energy: -0.011 local terms energy: -120.756458 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -33.681 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -369.712131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.712131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.948146 (E_RNA) where: Base-Base interactions energy: -241.508 where: short stacking energy: -108.813 Base-Backbone interact. energy: -0.010 local terms energy: -128.430489 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -362.385088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.385088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.652013 (E_RNA) where: Base-Base interactions energy: -244.347 where: short stacking energy: -108.133 Base-Backbone interact. energy: -0.015 local terms energy: -118.290195 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -34.745 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: 416 Temperature: 1.150000 Total energy: -365.682058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.682058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.944188 (E_RNA) where: Base-Base interactions energy: -257.038 where: short stacking energy: -111.939 Base-Backbone interact. energy: -0.013 local terms energy: -108.892880 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -32.973 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -348.872206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.872206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.129337 (E_RNA) where: Base-Base interactions energy: -244.652 where: short stacking energy: -107.437 Base-Backbone interact. energy: -0.019 local terms energy: -104.457799 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -31.301 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: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -333.639031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.639031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.999969 (E_RNA) where: Base-Base interactions energy: -231.067 where: short stacking energy: -102.913 Base-Backbone interact. energy: -0.006 local terms energy: -102.927586 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -30.227 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: 416 Temperature: 1.300000 Total energy: -343.560950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.560950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.709103 (E_RNA) where: Base-Base interactions energy: -234.877 where: short stacking energy: -91.417 Base-Backbone interact. energy: -0.002 local terms energy: -108.830502 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -30.139 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -326.237682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.237682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.385862 (E_RNA) where: Base-Base interactions energy: -232.040 where: short stacking energy: -96.331 Base-Backbone interact. energy: 0.378 local terms energy: -94.723778 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -32.601 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -399.307830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.307830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.527033 (E_RNA) where: Base-Base interactions energy: -274.560 where: short stacking energy: -131.598 Base-Backbone interact. energy: -0.005 local terms energy: -124.962056 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -36.600 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: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -379.221751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.221751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.658415 (E_RNA) where: Base-Base interactions energy: -260.610 where: short stacking energy: -110.749 Base-Backbone interact. energy: -0.815 local terms energy: -118.233325 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -35.310 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -383.365326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.365326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.391479 (E_RNA) where: Base-Base interactions energy: -264.674 where: short stacking energy: -113.192 Base-Backbone interact. energy: -0.225 local terms energy: -118.492830 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -36.707 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: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -369.615429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.615429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.365206 (E_RNA) where: Base-Base interactions energy: -250.966 where: short stacking energy: -110.191 Base-Backbone interact. energy: -0.016 local terms energy: -119.383393 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -373.844125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.844125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.068610 (E_RNA) where: Base-Base interactions energy: -253.015 where: short stacking energy: -119.258 Base-Backbone interact. energy: -0.279 local terms energy: -120.775157 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -34.442 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: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -354.052661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.052661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.177960 (E_RNA) where: Base-Base interactions energy: -237.205 where: short stacking energy: -107.022 Base-Backbone interact. energy: -0.280 local terms energy: -116.693009 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -36.674 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -344.318133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.318133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.670763 (E_RNA) where: Base-Base interactions energy: -243.506 where: short stacking energy: -109.336 Base-Backbone interact. energy: 0.328 local terms energy: -101.493597 where: bonds (distance) C4'-P energy: -12.125 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -29.606 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -340.766400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.766400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.207860 (E_RNA) where: Base-Base interactions energy: -227.056 where: short stacking energy: -93.476 Base-Backbone interact. energy: -0.487 local terms energy: -113.663911 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -29.414 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: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -344.274606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.274606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.382762 (E_RNA) where: Base-Base interactions energy: -235.024 where: short stacking energy: -103.368 Base-Backbone interact. energy: -0.007 local terms energy: -109.352033 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -31.015 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -332.055327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.055327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.125836 (E_RNA) where: Base-Base interactions energy: -218.153 where: short stacking energy: -93.985 Base-Backbone interact. energy: -0.068 local terms energy: -113.905605 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -32.488 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: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -390.298173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.298173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.389429 (E_RNA) where: Base-Base interactions energy: -264.426 where: short stacking energy: -118.356 Base-Backbone interact. energy: 0.607 local terms energy: -126.570873 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -401.995614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.995614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.538342 (E_RNA) where: Base-Base interactions energy: -269.304 where: short stacking energy: -122.677 Base-Backbone interact. energy: -0.216 local terms energy: -133.017835 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -36.755 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: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -382.169632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.169632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.257869 (E_RNA) where: Base-Base interactions energy: -253.508 where: short stacking energy: -115.808 Base-Backbone interact. energy: -0.286 local terms energy: -128.464073 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -36.233 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -377.653163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.653163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.664292 (E_RNA) where: Base-Base interactions energy: -262.502 where: short stacking energy: -111.936 Base-Backbone interact. energy: -0.219 local terms energy: -114.943958 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -34.992 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: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -361.521780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.521780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.648986 (E_RNA) where: Base-Base interactions energy: -252.843 where: short stacking energy: -109.575 Base-Backbone interact. energy: -0.035 local terms energy: -108.770950 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -31.607 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -349.715337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.715337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.856684 (E_RNA) where: Base-Base interactions energy: -240.419 where: short stacking energy: -107.126 Base-Backbone interact. energy: 1.132 local terms energy: -110.569487 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -31.363 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: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -337.342395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.342395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.953263 (E_RNA) where: Base-Base interactions energy: -229.103 where: short stacking energy: -99.397 Base-Backbone interact. energy: -0.011 local terms energy: -108.839644 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -34.622 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -336.676227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.676227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.058205 (E_RNA) where: Base-Base interactions energy: -222.114 where: short stacking energy: -92.951 Base-Backbone interact. energy: -0.379 local terms energy: -114.565728 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -31.449 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: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -336.663935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.663935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.804003 (E_RNA) where: Base-Base interactions energy: -231.537 where: short stacking energy: -107.832 Base-Backbone interact. energy: -0.397 local terms energy: -104.869594 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -35.767 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -340.421646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.421646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.707350 (E_RNA) where: Base-Base interactions energy: -229.870 where: short stacking energy: -96.212 Base-Backbone interact. energy: -0.002 local terms energy: -110.835682 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -30.751 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -396.759798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.759798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.832781 (E_RNA) where: Base-Base interactions energy: -270.400 where: short stacking energy: -119.272 Base-Backbone interact. energy: -1.251 local terms energy: -125.181934 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -391.062376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.062376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.220532 (E_RNA) where: Base-Base interactions energy: -262.210 where: short stacking energy: -118.708 Base-Backbone interact. energy: -0.021 local terms energy: -128.990278 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -37.072 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: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -385.859102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.859102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.043529 (E_RNA) where: Base-Base interactions energy: -261.726 where: short stacking energy: -118.777 Base-Backbone interact. energy: -1.001 local terms energy: -123.315819 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -37.379 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: 419 Temperature: 1.050000 Total energy: -364.941757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.941757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.363386 (E_RNA) where: Base-Base interactions energy: -251.436 where: short stacking energy: -117.452 Base-Backbone interact. energy: -0.117 local terms energy: -113.809858 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -370.780860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.780860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.826160 (E_RNA) where: Base-Base interactions energy: -255.122 where: short stacking energy: -113.229 Base-Backbone interact. energy: -0.013 local terms energy: -115.691261 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -35.389 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: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -345.377147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.377147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.877756 (E_RNA) where: Base-Base interactions energy: -239.164 where: short stacking energy: -101.049 Base-Backbone interact. energy: -0.258 local terms energy: -106.455669 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -29.833 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -354.112826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.112826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.366843 (E_RNA) where: Base-Base interactions energy: -234.573 where: short stacking energy: -106.424 Base-Backbone interact. energy: -0.005 local terms energy: -119.788662 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -348.266519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.266519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.410383 (E_RNA) where: Base-Base interactions energy: -239.560 where: short stacking energy: -108.987 Base-Backbone interact. energy: -0.001 local terms energy: -108.848813 where: bonds (distance) C4'-P energy: -10.803 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -326.426790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.426790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.735886 (E_RNA) where: Base-Base interactions energy: -227.283 where: short stacking energy: -97.839 Base-Backbone interact. energy: -0.704 local terms energy: -98.749209 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -27.339 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: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -337.803888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.803888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.868731 (E_RNA) where: Base-Base interactions energy: -237.146 where: short stacking energy: -107.105 Base-Backbone interact. energy: -0.040 local terms energy: -100.683361 where: bonds (distance) C4'-P energy: -11.856 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -34.092 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -400.136854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.136854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.280598 (E_RNA) where: Base-Base interactions energy: -275.275 where: short stacking energy: -117.864 Base-Backbone interact. energy: -0.020 local terms energy: -124.985595 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -385.039994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.039994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.348005 (E_RNA) where: Base-Base interactions energy: -256.841 where: short stacking energy: -111.941 Base-Backbone interact. energy: -0.012 local terms energy: -128.495374 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -35.130 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -381.503257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.503257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.526894 (E_RNA) where: Base-Base interactions energy: -262.084 where: short stacking energy: -121.222 Base-Backbone interact. energy: -1.208 local terms energy: -118.235284 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -371.335646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.335646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.628689 (E_RNA) where: Base-Base interactions energy: -256.695 where: short stacking energy: -113.819 Base-Backbone interact. energy: -0.390 local terms energy: -114.543524 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -359.705436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.705436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.888237 (E_RNA) where: Base-Base interactions energy: -248.831 where: short stacking energy: -111.041 Base-Backbone interact. energy: -0.009 local terms energy: -111.048308 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -34.282 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: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -347.714533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.714533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.126702 (E_RNA) where: Base-Base interactions energy: -230.586 where: short stacking energy: -97.519 Base-Backbone interact. energy: -0.248 local terms energy: -117.292992 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -31.775 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -340.089070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.089070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.537447 (E_RNA) where: Base-Base interactions energy: -231.317 where: short stacking energy: -104.088 Base-Backbone interact. energy: -0.872 local terms energy: -108.347763 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -32.262 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -342.988974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.988974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.456236 (E_RNA) where: Base-Base interactions energy: -234.206 where: short stacking energy: -99.550 Base-Backbone interact. energy: -0.013 local terms energy: -109.237052 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -30.795 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -333.497987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.497987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.843368 (E_RNA) where: Base-Base interactions energy: -217.826 where: short stacking energy: -99.182 Base-Backbone interact. energy: -0.010 local terms energy: -116.007422 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -29.824 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -328.221675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.221675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.377518 (E_RNA) where: Base-Base interactions energy: -217.194 where: short stacking energy: -88.097 Base-Backbone interact. energy: -0.628 local terms energy: -110.555131 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -25.251 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -390.783109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.783109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.146624 (E_RNA) where: Base-Base interactions energy: -271.385 where: short stacking energy: -120.521 Base-Backbone interact. energy: -0.625 local terms energy: -119.135881 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -33.338 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -395.125742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.125742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.347345 (E_RNA) where: Base-Base interactions energy: -271.519 where: short stacking energy: -121.322 Base-Backbone interact. energy: 0.363 local terms energy: -124.190911 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -39.090 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -372.520794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.520794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.678685 (E_RNA) where: Base-Base interactions energy: -250.173 where: short stacking energy: -107.148 Base-Backbone interact. energy: -0.087 local terms energy: -122.418418 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -373.003457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.003457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.263235 (E_RNA) where: Base-Base interactions energy: -253.233 where: short stacking energy: -102.040 Base-Backbone interact. energy: -0.006 local terms energy: -120.023583 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -360.637199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.637199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.758028 (E_RNA) where: Base-Base interactions energy: -241.100 where: short stacking energy: -99.911 Base-Backbone interact. energy: 0.069 local terms energy: -119.726897 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -31.025 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -351.552166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.552166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.699798 (E_RNA) where: Base-Base interactions energy: -241.270 where: short stacking energy: -112.474 Base-Backbone interact. energy: 0.748 local terms energy: -111.177969 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -14.153 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -35.340 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: 421 Temperature: 1.200000 Total energy: -351.529717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.529717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.950791 (E_RNA) where: Base-Base interactions energy: -236.409 where: short stacking energy: -97.240 Base-Backbone interact. energy: 0.999 local terms energy: -116.540769 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -31.409 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -353.233882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.233882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.364414 (E_RNA) where: Base-Base interactions energy: -242.139 where: short stacking energy: -110.178 Base-Backbone interact. energy: -0.005 local terms energy: -111.219497 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -33.385 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: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -330.689025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.689025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.172028 (E_RNA) where: Base-Base interactions energy: -234.327 where: short stacking energy: -108.243 Base-Backbone interact. energy: 1.511 local terms energy: -98.356290 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -30.159 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -325.035755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.035755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.109286 (E_RNA) where: Base-Base interactions energy: -219.297 where: short stacking energy: -98.025 Base-Backbone interact. energy: -1.192 local terms energy: -104.620057 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -28.883 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -396.021231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.021231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.056213 (E_RNA) where: Base-Base interactions energy: -271.862 where: short stacking energy: -118.597 Base-Backbone interact. energy: -0.401 local terms energy: -123.792869 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -381.029008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.029008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.094992 (E_RNA) where: Base-Base interactions energy: -259.253 where: short stacking energy: -119.340 Base-Backbone interact. energy: -0.542 local terms energy: -121.299857 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -31.488 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: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -376.931219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.931219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.059288 (E_RNA) where: Base-Base interactions energy: -256.184 where: short stacking energy: -109.542 Base-Backbone interact. energy: 1.811 local terms energy: -122.686655 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -35.707 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: 422 Temperature: 1.050000 Total energy: -371.915485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.915485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.198156 (E_RNA) where: Base-Base interactions energy: -250.741 where: short stacking energy: -113.421 Base-Backbone interact. energy: 0.079 local terms energy: -121.536598 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -367.300527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.300527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.470089 (E_RNA) where: Base-Base interactions energy: -251.170 where: short stacking energy: -117.962 Base-Backbone interact. energy: -0.352 local terms energy: -115.947911 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -34.544 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: 422 Temperature: 1.150000 Total energy: -346.396132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.396132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.634172 (E_RNA) where: Base-Base interactions energy: -235.288 where: short stacking energy: -99.322 Base-Backbone interact. energy: -0.073 local terms energy: -111.273015 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -355.221590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.221590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.530211 (E_RNA) where: Base-Base interactions energy: -245.638 where: short stacking energy: -107.527 Base-Backbone interact. energy: -0.536 local terms energy: -109.355510 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -32.479 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -335.337040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.337040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.027938 (E_RNA) where: Base-Base interactions energy: -232.347 where: short stacking energy: -103.632 Base-Backbone interact. energy: -0.089 local terms energy: -103.592680 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -28.707 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: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -343.298118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.298118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.554315 (E_RNA) where: Base-Base interactions energy: -241.473 where: short stacking energy: -112.189 Base-Backbone interact. energy: -0.043 local terms energy: -102.037697 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -34.424 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: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -305.696920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.696920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.138728 (E_RNA) where: Base-Base interactions energy: -202.389 where: short stacking energy: -85.362 Base-Backbone interact. energy: -0.251 local terms energy: -103.499020 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -26.939 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -383.002449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.002449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.102733 (E_RNA) where: Base-Base interactions energy: -263.955 where: short stacking energy: -113.582 Base-Backbone interact. energy: -0.172 local terms energy: -118.975363 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -31.099 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: 423 Temperature: 0.950000 Total energy: -385.640947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.640947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.136560 (E_RNA) where: Base-Base interactions energy: -259.310 where: short stacking energy: -117.443 Base-Backbone interact. energy: -0.371 local terms energy: -126.455442 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -37.783 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: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -375.198763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.198763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.228192 (E_RNA) where: Base-Base interactions energy: -255.506 where: short stacking energy: -113.878 Base-Backbone interact. energy: -0.636 local terms energy: -119.085982 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -31.365 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: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -368.427967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.427967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.529881 (E_RNA) where: Base-Base interactions energy: -252.839 where: short stacking energy: -105.608 Base-Backbone interact. energy: -1.012 local terms energy: -114.679688 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -32.990 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -343.273683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.273683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.489405 (E_RNA) where: Base-Base interactions energy: -229.932 where: short stacking energy: -99.786 Base-Backbone interact. energy: -0.256 local terms energy: -113.301709 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -26.986 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -367.748372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.748372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.039513 (E_RNA) where: Base-Base interactions energy: -249.523 where: short stacking energy: -110.940 Base-Backbone interact. energy: -0.423 local terms energy: -118.093133 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -32.710 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -355.112462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.112462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.343448 (E_RNA) where: Base-Base interactions energy: -241.993 where: short stacking energy: -110.895 Base-Backbone interact. energy: -0.010 local terms energy: -113.340869 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -340.790020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.790020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.091465 (E_RNA) where: Base-Base interactions energy: -218.525 where: short stacking energy: -95.028 Base-Backbone interact. energy: -0.894 local terms energy: -121.672258 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -29.183 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -315.601286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.601286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.877063 (E_RNA) where: Base-Base interactions energy: -224.421 where: short stacking energy: -96.495 Base-Backbone interact. energy: -0.014 local terms energy: -91.442510 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -27.718 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: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -285.074722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.074722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.750832 (E_RNA) where: Base-Base interactions energy: -188.762 where: short stacking energy: -84.229 Base-Backbone interact. energy: -0.559 local terms energy: -98.429825 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -26.391 Dist. restrs. and SS energy: 2.676 (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: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -399.256183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.256183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.477082 (E_RNA) where: Base-Base interactions energy: -267.061 where: short stacking energy: -126.610 Base-Backbone interact. energy: -0.002 local terms energy: -132.414341 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -39.852 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: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -391.521244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.521244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.568498 (E_RNA) where: Base-Base interactions energy: -264.774 where: short stacking energy: -125.624 Base-Backbone interact. energy: -0.295 local terms energy: -126.499951 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -34.730 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -375.592894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.592894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.832587 (E_RNA) where: Base-Base interactions energy: -253.472 where: short stacking energy: -107.472 Base-Backbone interact. energy: -0.225 local terms energy: -122.135346 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -33.440 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -360.570128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.570128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.803021 (E_RNA) where: Base-Base interactions energy: -242.530 where: short stacking energy: -110.471 Base-Backbone interact. energy: -0.702 local terms energy: -117.571011 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -32.455 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -360.854037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.854037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.397313 (E_RNA) where: Base-Base interactions energy: -248.520 where: short stacking energy: -111.916 Base-Backbone interact. energy: 2.753 local terms energy: -115.630801 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -356.443937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.443937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.663216 (E_RNA) where: Base-Base interactions energy: -240.401 where: short stacking energy: -106.404 Base-Backbone interact. energy: -0.000 local terms energy: -116.261727 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -31.852 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -341.471067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.471067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.609763 (E_RNA) where: Base-Base interactions energy: -245.091 where: short stacking energy: -106.421 Base-Backbone interact. energy: -0.822 local terms energy: -95.696407 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -35.188 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: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -324.096143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.096143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.476068 (E_RNA) where: Base-Base interactions energy: -223.172 where: short stacking energy: -95.669 Base-Backbone interact. energy: -0.139 local terms energy: -101.165899 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -29.651 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: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -323.748514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.748514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.899075 (E_RNA) where: Base-Base interactions energy: -235.327 where: short stacking energy: -103.188 Base-Backbone interact. energy: -0.123 local terms energy: -88.448265 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -29.615 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: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -282.884645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.884645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.912628 (E_RNA) where: Base-Base interactions energy: -212.828 where: short stacking energy: -68.970 Base-Backbone interact. energy: 0.876 local terms energy: -72.960432 where: bonds (distance) C4'-P energy: -10.555 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: -18.010 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -400.844427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.844427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.844427 (E_RNA) where: Base-Base interactions energy: -268.738 where: short stacking energy: -123.863 Base-Backbone interact. energy: -0.040 local terms energy: -132.067280 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -382.836801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.836801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.228876 (E_RNA) where: Base-Base interactions energy: -257.243 where: short stacking energy: -120.739 Base-Backbone interact. energy: 0.665 local terms energy: -126.651280 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -35.079 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -373.670286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.670286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.731031 (E_RNA) where: Base-Base interactions energy: -252.927 where: short stacking energy: -114.638 Base-Backbone interact. energy: -0.890 local terms energy: -119.914809 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -34.435 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: 425 Temperature: 1.050000 Total energy: -378.262114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.262114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.314902 (E_RNA) where: Base-Base interactions energy: -270.232 where: short stacking energy: -126.045 Base-Backbone interact. energy: -0.896 local terms energy: -107.186777 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -15.319 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -35.168 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: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -368.194721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.194721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.598026 (E_RNA) where: Base-Base interactions energy: -245.291 where: short stacking energy: -103.981 Base-Backbone interact. energy: -0.543 local terms energy: -122.764532 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -31.725 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -352.462789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.462789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.662776 (E_RNA) where: Base-Base interactions energy: -245.018 where: short stacking energy: -113.317 Base-Backbone interact. energy: -0.003 local terms energy: -107.641387 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -13.992 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -32.787 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -358.929544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.929544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.125110 (E_RNA) where: Base-Base interactions energy: -236.817 where: short stacking energy: -110.563 Base-Backbone interact. energy: -0.001 local terms energy: -122.307187 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -318.552332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.552332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.024762 (E_RNA) where: Base-Base interactions energy: -216.480 where: short stacking energy: -98.247 Base-Backbone interact. energy: -0.084 local terms energy: -102.460707 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -28.764 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: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -327.617227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.617227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.803045 (E_RNA) where: Base-Base interactions energy: -237.984 where: short stacking energy: -96.283 Base-Backbone interact. energy: -0.206 local terms energy: -89.613252 where: bonds (distance) C4'-P energy: -10.108 bonds (distance) P-C4' energy: -8.859 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -36.355 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: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -317.863422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.863422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.305208 (E_RNA) where: Base-Base interactions energy: -228.055 where: short stacking energy: -100.469 Base-Backbone interact. energy: -0.471 local terms energy: -89.779843 where: bonds (distance) C4'-P energy: -11.256 bonds (distance) P-C4' energy: -12.419 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -28.577 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -394.372931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.372931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.484525 (E_RNA) where: Base-Base interactions energy: -266.690 where: short stacking energy: -126.919 Base-Backbone interact. energy: -0.001 local terms energy: -127.793986 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -38.964 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: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -383.254837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.254837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.320498 (E_RNA) where: Base-Base interactions energy: -259.386 where: short stacking energy: -118.155 Base-Backbone interact. energy: -0.005 local terms energy: -123.930088 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -36.328 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: 426 Temperature: 1.000000 Total energy: -384.029140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.029140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.192456 (E_RNA) where: Base-Base interactions energy: -260.311 where: short stacking energy: -122.802 Base-Backbone interact. energy: -0.001 local terms energy: -123.880609 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -36.735 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: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -366.100381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.100381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.114479 (E_RNA) where: Base-Base interactions energy: -252.635 where: short stacking energy: -108.846 Base-Backbone interact. energy: -1.086 local terms energy: -112.393397 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -29.744 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -365.824515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.824515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.951116 (E_RNA) where: Base-Base interactions energy: -248.073 where: short stacking energy: -107.790 Base-Backbone interact. energy: -0.069 local terms energy: -117.809699 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -360.894152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.894152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.049906 (E_RNA) where: Base-Base interactions energy: -232.585 where: short stacking energy: -103.369 Base-Backbone interact. energy: -0.266 local terms energy: -128.199072 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -35.996 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: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -354.041241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.041241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.104522 (E_RNA) where: Base-Base interactions energy: -251.480 where: short stacking energy: -109.300 Base-Backbone interact. energy: -0.045 local terms energy: -102.580107 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -9.683 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -33.133 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -339.072315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.072315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.751713 (E_RNA) where: Base-Base interactions energy: -227.195 where: short stacking energy: -96.259 Base-Backbone interact. energy: -0.039 local terms energy: -113.518641 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -332.738725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.738725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.899712 (E_RNA) where: Base-Base interactions energy: -231.614 where: short stacking energy: -108.888 Base-Backbone interact. energy: 0.068 local terms energy: -101.353213 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -34.034 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: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -331.438602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.438602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.864449 (E_RNA) where: Base-Base interactions energy: -225.985 where: short stacking energy: -92.029 Base-Backbone interact. energy: -0.647 local terms energy: -105.232941 where: bonds (distance) C4'-P energy: -11.808 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -31.872 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -391.524156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.524156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.604057 (E_RNA) where: Base-Base interactions energy: -269.467 where: short stacking energy: -123.857 Base-Backbone interact. energy: -0.544 local terms energy: -121.593686 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -37.371 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: 427 Temperature: 0.950000 Total energy: -391.850369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.850369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.992964 (E_RNA) where: Base-Base interactions energy: -269.293 where: short stacking energy: -118.469 Base-Backbone interact. energy: -0.042 local terms energy: -122.658797 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -36.922 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: 427 Temperature: 1.000000 Total energy: -378.625969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.625969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.672408 (E_RNA) where: Base-Base interactions energy: -252.992 where: short stacking energy: -117.647 Base-Backbone interact. energy: -0.248 local terms energy: -125.433010 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -379.361153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.361153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.380058 (E_RNA) where: Base-Base interactions energy: -255.990 where: short stacking energy: -111.815 Base-Backbone interact. energy: -0.055 local terms energy: -123.335778 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -36.271 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: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -372.448253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.448253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.536536 (E_RNA) where: Base-Base interactions energy: -254.606 where: short stacking energy: -114.884 Base-Backbone interact. energy: -0.619 local terms energy: -117.312046 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -36.624 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: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -361.604229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.604229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.659967 (E_RNA) where: Base-Base interactions energy: -247.508 where: short stacking energy: -110.174 Base-Backbone interact. energy: -0.219 local terms energy: -113.932254 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -36.120 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: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -341.786696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.786696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.177561 (E_RNA) where: Base-Base interactions energy: -237.814 where: short stacking energy: -93.395 Base-Backbone interact. energy: -0.385 local terms energy: -103.978006 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -27.820 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -352.683969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.683969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.916794 (E_RNA) where: Base-Base interactions energy: -239.890 where: short stacking energy: -104.724 Base-Backbone interact. energy: -0.075 local terms energy: -112.952146 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -31.472 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -333.493807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.493807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.805055 (E_RNA) where: Base-Base interactions energy: -227.568 where: short stacking energy: -93.974 Base-Backbone interact. energy: -0.086 local terms energy: -106.150547 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -31.085 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -318.245858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.245858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.869423 (E_RNA) where: Base-Base interactions energy: -210.465 where: short stacking energy: -99.430 Base-Backbone interact. energy: -0.022 local terms energy: -108.383007 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -32.450 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -391.739852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.739852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.946647 (E_RNA) where: Base-Base interactions energy: -267.984 where: short stacking energy: -115.594 Base-Backbone interact. energy: -0.114 local terms energy: -123.848084 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -384.017017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.017017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.235162 (E_RNA) where: Base-Base interactions energy: -261.264 where: short stacking energy: -118.919 Base-Backbone interact. energy: -0.004 local terms energy: -122.966791 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -38.664 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: 428 Temperature: 1.000000 Total energy: -384.948206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.948206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.188282 (E_RNA) where: Base-Base interactions energy: -263.134 where: short stacking energy: -116.791 Base-Backbone interact. energy: -0.960 local terms energy: -121.094222 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -30.484 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -385.695622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.695622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.819112 (E_RNA) where: Base-Base interactions energy: -262.664 where: short stacking energy: -121.214 Base-Backbone interact. energy: -0.632 local terms energy: -122.523611 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -38.572 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: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -376.422699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.422699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.479566 (E_RNA) where: Base-Base interactions energy: -258.475 where: short stacking energy: -117.990 Base-Backbone interact. energy: -0.015 local terms energy: -117.989722 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -347.095985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.095985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.502699 (E_RNA) where: Base-Base interactions energy: -242.122 where: short stacking energy: -103.465 Base-Backbone interact. energy: -0.013 local terms energy: -105.367433 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -28.611 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -356.357127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.357127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.603283 (E_RNA) where: Base-Base interactions energy: -234.828 where: short stacking energy: -103.308 Base-Backbone interact. energy: -0.140 local terms energy: -121.635626 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -32.498 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -333.795048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.795048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.100149 (E_RNA) where: Base-Base interactions energy: -228.584 where: short stacking energy: -101.468 Base-Backbone interact. energy: -0.599 local terms energy: -104.917777 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -31.556 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -346.545347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.545347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.179180 (E_RNA) where: Base-Base interactions energy: -236.768 where: short stacking energy: -116.025 Base-Backbone interact. energy: -0.182 local terms energy: -110.229103 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -36.757 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: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -312.895648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.895648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.308057 (E_RNA) where: Base-Base interactions energy: -223.594 where: short stacking energy: -91.635 Base-Backbone interact. energy: -0.521 local terms energy: -89.192740 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -8.352 tors. eta vs tors. theta energy: -24.600 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: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -386.350717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.350717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.493354 (E_RNA) where: Base-Base interactions energy: -266.547 where: short stacking energy: -123.806 Base-Backbone interact. energy: -0.092 local terms energy: -119.854082 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -34.523 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: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -384.095261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.095261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.153800 (E_RNA) where: Base-Base interactions energy: -258.658 where: short stacking energy: -119.705 Base-Backbone interact. energy: -0.012 local terms energy: -125.484520 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -371.305781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.305781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.482587 (E_RNA) where: Base-Base interactions energy: -261.576 where: short stacking energy: -103.379 Base-Backbone interact. energy: -0.656 local terms energy: -109.250880 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -29.050 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: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -368.936499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.936499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.165028 (E_RNA) where: Base-Base interactions energy: -253.072 where: short stacking energy: -107.315 Base-Backbone interact. energy: -0.294 local terms energy: -115.798835 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -32.369 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: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -362.745936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.745936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.093815 (E_RNA) where: Base-Base interactions energy: -243.613 where: short stacking energy: -111.540 Base-Backbone interact. energy: -0.006 local terms energy: -119.474652 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -33.039 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -360.565446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.565446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.913585 (E_RNA) where: Base-Base interactions energy: -251.334 where: short stacking energy: -112.880 Base-Backbone interact. energy: 2.449 local terms energy: -112.028256 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -34.519 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: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -350.387094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.387094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.909148 (E_RNA) where: Base-Base interactions energy: -239.626 where: short stacking energy: -105.419 Base-Backbone interact. energy: -0.108 local terms energy: -111.175163 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -342.301968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.301968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.445393 (E_RNA) where: Base-Base interactions energy: -242.057 where: short stacking energy: -108.680 Base-Backbone interact. energy: -0.622 local terms energy: -99.766520 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -29.310 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -320.409223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.409223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.164128 (E_RNA) where: Base-Base interactions energy: -230.877 where: short stacking energy: -98.566 Base-Backbone interact. energy: -0.431 local terms energy: -89.856062 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -6.484 tors. eta vs tors. theta energy: -26.900 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: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -315.368353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.368353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.930019 (E_RNA) where: Base-Base interactions energy: -219.754 where: short stacking energy: -94.963 Base-Backbone interact. energy: -0.200 local terms energy: -95.976840 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -29.650 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -396.408055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.408055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.853151 (E_RNA) where: Base-Base interactions energy: -259.887 where: short stacking energy: -118.448 Base-Backbone interact. energy: -0.239 local terms energy: -136.727699 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -384.814962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.814962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.818532 (E_RNA) where: Base-Base interactions energy: -262.654 where: short stacking energy: -114.115 Base-Backbone interact. energy: -0.579 local terms energy: -121.585923 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -384.063149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.063149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.362449 (E_RNA) where: Base-Base interactions energy: -269.819 where: short stacking energy: -116.059 Base-Backbone interact. energy: -1.842 local terms energy: -112.701105 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -372.564657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.564657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.689057 (E_RNA) where: Base-Base interactions energy: -250.925 where: short stacking energy: -113.039 Base-Backbone interact. energy: -0.071 local terms energy: -121.693796 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -33.303 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: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -352.697339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.697339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.975558 (E_RNA) where: Base-Base interactions energy: -241.422 where: short stacking energy: -106.640 Base-Backbone interact. energy: -1.157 local terms energy: -110.397263 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -32.628 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -365.023476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.023476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.248520 (E_RNA) where: Base-Base interactions energy: -250.679 where: short stacking energy: -103.714 Base-Backbone interact. energy: -0.332 local terms energy: -114.237449 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -14.118 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -32.157 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: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -347.493598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.493598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.818692 (E_RNA) where: Base-Base interactions energy: -231.305 where: short stacking energy: -105.896 Base-Backbone interact. energy: -0.010 local terms energy: -116.504482 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -32.286 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -329.774392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.774392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.983559 (E_RNA) where: Base-Base interactions energy: -218.554 where: short stacking energy: -96.761 Base-Backbone interact. energy: -0.286 local terms energy: -111.143237 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -29.269 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -345.426501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.426501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.680733 (E_RNA) where: Base-Base interactions energy: -237.703 where: short stacking energy: -96.658 Base-Backbone interact. energy: -0.276 local terms energy: -107.701755 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -34.355 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: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -316.033348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.033348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.136389 (E_RNA) where: Base-Base interactions energy: -223.216 where: short stacking energy: -97.943 Base-Backbone interact. energy: -0.295 local terms energy: -92.625333 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -13.471 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -4.636 tors. eta vs tors. theta energy: -29.830 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -387.274648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.274648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.278967 (E_RNA) where: Base-Base interactions energy: -258.119 where: short stacking energy: -121.259 Base-Backbone interact. energy: -0.217 local terms energy: -128.943402 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -388.471482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.471482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.509740 (E_RNA) where: Base-Base interactions energy: -266.752 where: short stacking energy: -122.124 Base-Backbone interact. energy: -0.787 local terms energy: -120.970083 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -380.071118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.071118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.424291 (E_RNA) where: Base-Base interactions energy: -256.723 where: short stacking energy: -116.908 Base-Backbone interact. energy: -0.484 local terms energy: -123.217568 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -35.076 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: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -384.120473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.120473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.263688 (E_RNA) where: Base-Base interactions energy: -261.031 where: short stacking energy: -120.544 Base-Backbone interact. energy: -0.003 local terms energy: -123.229250 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -35.319 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: 431 Temperature: 1.100000 Total energy: -361.236288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.236288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.456023 (E_RNA) where: Base-Base interactions energy: -242.127 where: short stacking energy: -106.049 Base-Backbone interact. energy: -0.270 local terms energy: -119.058547 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -31.949 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -352.048093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.048093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.073374 (E_RNA) where: Base-Base interactions energy: -239.362 where: short stacking energy: -103.145 Base-Backbone interact. energy: -0.326 local terms energy: -112.385351 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -29.242 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -380.028995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.028995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.321351 (E_RNA) where: Base-Base interactions energy: -263.824 where: short stacking energy: -119.823 Base-Backbone interact. energy: -0.186 local terms energy: -116.310873 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -36.039 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: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -321.774720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.774720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.323290 (E_RNA) where: Base-Base interactions energy: -218.573 where: short stacking energy: -89.544 Base-Backbone interact. energy: 1.189 local terms energy: -104.939213 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -27.540 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -323.043533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.043533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.289450 (E_RNA) where: Base-Base interactions energy: -211.302 where: short stacking energy: -91.056 Base-Backbone interact. energy: -0.472 local terms energy: -111.515272 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -27.784 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -324.482683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.482683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.519375 (E_RNA) where: Base-Base interactions energy: -221.725 where: short stacking energy: -84.186 Base-Backbone interact. energy: -0.007 local terms energy: -102.787822 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -25.747 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: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -392.183817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.183817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.339355 (E_RNA) where: Base-Base interactions energy: -274.446 where: short stacking energy: -118.609 Base-Backbone interact. energy: 0.691 local terms energy: -118.583970 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -34.795 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: 432 Temperature: 0.950000 Total energy: -396.336265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.336265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.360016 (E_RNA) where: Base-Base interactions energy: -268.966 where: short stacking energy: -120.930 Base-Backbone interact. energy: -0.025 local terms energy: -127.369264 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -35.775 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -383.081861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.081861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.307232 (E_RNA) where: Base-Base interactions energy: -254.899 where: short stacking energy: -119.019 Base-Backbone interact. energy: -0.002 local terms energy: -128.405608 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -372.353523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.353523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.695140 (E_RNA) where: Base-Base interactions energy: -252.230 where: short stacking energy: -121.684 Base-Backbone interact. energy: -0.043 local terms energy: -120.421196 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -37.629 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: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -371.758256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.758256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.103291 (E_RNA) where: Base-Base interactions energy: -254.144 where: short stacking energy: -119.022 Base-Backbone interact. energy: -0.988 local terms energy: -116.971189 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -359.588341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.588341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.755581 (E_RNA) where: Base-Base interactions energy: -237.024 where: short stacking energy: -107.752 Base-Backbone interact. energy: -0.591 local terms energy: -122.140500 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -34.048 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -338.223651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.223651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.911751 (E_RNA) where: Base-Base interactions energy: -227.869 where: short stacking energy: -98.086 Base-Backbone interact. energy: -0.426 local terms energy: -110.617167 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -33.036 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: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -351.315410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.315410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.514383 (E_RNA) where: Base-Base interactions energy: -238.345 where: short stacking energy: -109.834 Base-Backbone interact. energy: -0.007 local terms energy: -113.162235 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -29.961 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: 432 Temperature: 1.300000 Total energy: -325.668156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.668156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.622088 (E_RNA) where: Base-Base interactions energy: -225.000 where: short stacking energy: -99.405 Base-Backbone interact. energy: -0.116 local terms energy: -101.506018 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -31.011 Dist. restrs. and SS energy: 0.954 (S_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: 432 Temperature: 1.350000 Total energy: -326.399303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.399303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.670332 (E_RNA) where: Base-Base interactions energy: -216.258 where: short stacking energy: -87.866 Base-Backbone interact. energy: -0.063 local terms energy: -110.349288 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -31.493 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -394.928199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.928199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.136805 (E_RNA) where: Base-Base interactions energy: -261.643 where: short stacking energy: -117.312 Base-Backbone interact. energy: -0.000 local terms energy: -133.493696 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -383.585641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.585641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.740063 (E_RNA) where: Base-Base interactions energy: -271.905 where: short stacking energy: -127.347 Base-Backbone interact. energy: -0.001 local terms energy: -111.834107 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -36.787 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: 433 Temperature: 1.000000 Total energy: -382.527160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.527160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.670708 (E_RNA) where: Base-Base interactions energy: -257.024 where: short stacking energy: -119.419 Base-Backbone interact. energy: -0.008 local terms energy: -125.638623 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -35.356 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: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -362.808910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.808910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.134477 (E_RNA) where: Base-Base interactions energy: -242.487 where: short stacking energy: -108.979 Base-Backbone interact. energy: -0.069 local terms energy: -120.577972 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -32.210 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -368.008291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.008291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.072853 (E_RNA) where: Base-Base interactions energy: -255.163 where: short stacking energy: -112.151 Base-Backbone interact. energy: -0.001 local terms energy: -112.908701 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -34.521 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: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -360.408516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.408516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.726230 (E_RNA) where: Base-Base interactions energy: -251.024 where: short stacking energy: -112.174 Base-Backbone interact. energy: -1.135 local terms energy: -108.567897 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -31.398 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: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -342.426318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.426318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.732013 (E_RNA) where: Base-Base interactions energy: -239.626 where: short stacking energy: -112.212 Base-Backbone interact. energy: -0.069 local terms energy: -103.037347 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -27.403 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: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -335.024437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.024437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.134940 (E_RNA) where: Base-Base interactions energy: -240.141 where: short stacking energy: -106.731 Base-Backbone interact. energy: -0.030 local terms energy: -94.964179 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -31.711 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -335.484838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.484838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.300764 (E_RNA) where: Base-Base interactions energy: -226.646 where: short stacking energy: -93.886 Base-Backbone interact. energy: -0.160 local terms energy: -109.494740 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -31.258 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: 10, replica: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -317.415764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.415764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.418558 (E_RNA) where: Base-Base interactions energy: -211.145 where: short stacking energy: -87.988 Base-Backbone interact. energy: -0.612 local terms energy: -105.661487 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -31.855 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -387.142192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.142192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.207812 (E_RNA) where: Base-Base interactions energy: -266.079 where: short stacking energy: -120.975 Base-Backbone interact. energy: -0.427 local terms energy: -120.701597 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -375.196216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.196216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.322752 (E_RNA) where: Base-Base interactions energy: -262.870 where: short stacking energy: -112.200 Base-Backbone interact. energy: -0.001 local terms energy: -112.451343 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -382.239474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.239474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.697543 (E_RNA) where: Base-Base interactions energy: -264.633 where: short stacking energy: -116.734 Base-Backbone interact. energy: -1.462 local terms energy: -116.602358 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -33.222 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: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -365.117135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.117135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.464213 (E_RNA) where: Base-Base interactions energy: -241.689 where: short stacking energy: -112.647 Base-Backbone interact. energy: 0.867 local terms energy: -124.642370 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -35.249 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: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -353.160315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.160315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.780559 (E_RNA) where: Base-Base interactions energy: -244.371 where: short stacking energy: -106.605 Base-Backbone interact. energy: -0.156 local terms energy: -109.253947 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -29.768 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: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -348.027763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.027763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.425786 (E_RNA) where: Base-Base interactions energy: -234.807 where: short stacking energy: -104.801 Base-Backbone interact. energy: -0.013 local terms energy: -113.605493 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -33.158 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: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -350.619842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.619842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.785295 (E_RNA) where: Base-Base interactions energy: -237.801 where: short stacking energy: -107.534 Base-Backbone interact. energy: -0.010 local terms energy: -112.974973 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -30.764 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -348.092461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.092461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.142707 (E_RNA) where: Base-Base interactions energy: -242.726 where: short stacking energy: -100.112 Base-Backbone interact. energy: -0.002 local terms energy: -105.414172 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -30.443 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -344.335899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.335899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.657881 (E_RNA) where: Base-Base interactions energy: -232.770 where: short stacking energy: -100.126 Base-Backbone interact. energy: 2.143 local terms energy: -114.031181 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -29.423 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -314.468245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.468245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.901977 (E_RNA) where: Base-Base interactions energy: -217.007 where: short stacking energy: -94.779 Base-Backbone interact. energy: 1.151 local terms energy: -99.045741 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -28.818 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: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -395.848953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.848953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.041216 (E_RNA) where: Base-Base interactions energy: -273.210 where: short stacking energy: -127.980 Base-Backbone interact. energy: -0.007 local terms energy: -122.824342 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -37.738 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: 435 Temperature: 0.950000 Total energy: -390.159228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.159228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.159228 (E_RNA) where: Base-Base interactions energy: -263.190 where: short stacking energy: -120.994 Base-Backbone interact. energy: -0.051 local terms energy: -126.917771 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -373.040071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.040071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.259629 (E_RNA) where: Base-Base interactions energy: -254.679 where: short stacking energy: -112.212 Base-Backbone interact. energy: -0.269 local terms energy: -118.311349 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -372.634531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.634531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.803762 (E_RNA) where: Base-Base interactions energy: -256.962 where: short stacking energy: -110.221 Base-Backbone interact. energy: -0.026 local terms energy: -115.815562 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -358.675177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.675177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.095154 (E_RNA) where: Base-Base interactions energy: -249.800 where: short stacking energy: -105.100 Base-Backbone interact. energy: -0.081 local terms energy: -109.213746 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -31.117 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: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -358.366616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.366616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.545963 (E_RNA) where: Base-Base interactions energy: -252.977 where: short stacking energy: -112.926 Base-Backbone interact. energy: -0.059 local terms energy: -105.509791 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -13.156 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -354.768288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.768288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.021739 (E_RNA) where: Base-Base interactions energy: -243.021 where: short stacking energy: -102.443 Base-Backbone interact. energy: -0.323 local terms energy: -111.677474 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -32.084 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -346.079043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.079043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.277203 (E_RNA) where: Base-Base interactions energy: -231.268 where: short stacking energy: -98.401 Base-Backbone interact. energy: -0.800 local terms energy: -114.209118 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -30.830 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -331.752431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.752431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.887023 (E_RNA) where: Base-Base interactions energy: -236.523 where: short stacking energy: -99.569 Base-Backbone interact. energy: -0.626 local terms energy: -94.738329 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -28.547 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: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -317.092978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.092978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.571003 (E_RNA) where: Base-Base interactions energy: -221.080 where: short stacking energy: -97.353 Base-Backbone interact. energy: -0.041 local terms energy: -96.450091 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -33.254 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -398.758547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.758547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.198262 (E_RNA) where: Base-Base interactions energy: -272.099 where: short stacking energy: -116.700 Base-Backbone interact. energy: -1.188 local terms energy: -125.911394 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -384.325030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.325030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.402842 (E_RNA) where: Base-Base interactions energy: -267.411 where: short stacking energy: -118.691 Base-Backbone interact. energy: -0.010 local terms energy: -116.981881 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -37.812 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: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -373.912451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.912451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.975385 (E_RNA) where: Base-Base interactions energy: -255.481 where: short stacking energy: -114.672 Base-Backbone interact. energy: 1.155 local terms energy: -119.649723 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -29.303 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -359.557323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.557323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.806813 (E_RNA) where: Base-Base interactions energy: -245.246 where: short stacking energy: -113.505 Base-Backbone interact. energy: -1.101 local terms energy: -113.459902 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -33.641 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: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -362.604990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.604990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.777578 (E_RNA) where: Base-Base interactions energy: -246.130 where: short stacking energy: -106.391 Base-Backbone interact. energy: -1.312 local terms energy: -115.335988 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -32.387 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -352.722738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.722738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.897891 (E_RNA) where: Base-Base interactions energy: -237.573 where: short stacking energy: -107.076 Base-Backbone interact. energy: -0.641 local terms energy: -114.683723 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -356.073901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.073901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.183685 (E_RNA) where: Base-Base interactions energy: -242.681 where: short stacking energy: -104.751 Base-Backbone interact. energy: -0.001 local terms energy: -113.501126 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -31.401 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -350.821410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.821410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.358454 (E_RNA) where: Base-Base interactions energy: -238.517 where: short stacking energy: -110.220 Base-Backbone interact. energy: -0.028 local terms energy: -112.813089 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -332.976015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.976015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.508526 (E_RNA) where: Base-Base interactions energy: -224.403 where: short stacking energy: -107.365 Base-Backbone interact. energy: -0.313 local terms energy: -108.792092 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -30.691 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -314.823630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.823630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.131013 (E_RNA) where: Base-Base interactions energy: -219.586 where: short stacking energy: -96.913 Base-Backbone interact. energy: 0.217 local terms energy: -95.762416 where: bonds (distance) C4'-P energy: -7.649 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -28.892 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: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -394.471821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.471821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.629666 (E_RNA) where: Base-Base interactions energy: -265.252 where: short stacking energy: -119.667 Base-Backbone interact. energy: -0.088 local terms energy: -129.289694 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -36.729 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -380.879233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.879233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.351389 (E_RNA) where: Base-Base interactions energy: -259.263 where: short stacking energy: -112.010 Base-Backbone interact. energy: -0.005 local terms energy: -122.082913 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -36.261 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -369.959465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.959465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.439423 (E_RNA) where: Base-Base interactions energy: -251.339 where: short stacking energy: -112.706 Base-Backbone interact. energy: -0.014 local terms energy: -119.086728 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -33.111 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -364.891119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.891119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.160196 (E_RNA) where: Base-Base interactions energy: -235.398 where: short stacking energy: -102.927 Base-Backbone interact. energy: -0.625 local terms energy: -129.137386 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -367.141562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.141562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.271196 (E_RNA) where: Base-Base interactions energy: -251.757 where: short stacking energy: -112.187 Base-Backbone interact. energy: -0.658 local terms energy: -114.856558 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -30.545 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -357.783985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.783985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.066624 (E_RNA) where: Base-Base interactions energy: -236.643 where: short stacking energy: -99.538 Base-Backbone interact. energy: -0.645 local terms energy: -120.778732 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -354.983827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.983827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.289401 (E_RNA) where: Base-Base interactions energy: -241.029 where: short stacking energy: -103.856 Base-Backbone interact. energy: -0.852 local terms energy: -113.408482 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -27.961 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: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -328.020143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.020143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.555170 (E_RNA) where: Base-Base interactions energy: -221.326 where: short stacking energy: -98.323 Base-Backbone interact. energy: -0.017 local terms energy: -107.212534 where: bonds (distance) C4'-P energy: -12.639 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -31.469 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -299.337302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.337302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.325090 (E_RNA) where: Base-Base interactions energy: -208.426 where: short stacking energy: -85.749 Base-Backbone interact. energy: -0.105 local terms energy: -91.794441 where: bonds (distance) C4'-P energy: -10.691 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -29.745 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -329.290106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.290106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.403887 (E_RNA) where: Base-Base interactions energy: -220.986 where: short stacking energy: -87.963 Base-Backbone interact. energy: -0.455 local terms energy: -107.962539 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -27.458 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -387.352243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.352243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.379496 (E_RNA) where: Base-Base interactions energy: -263.602 where: short stacking energy: -122.217 Base-Backbone interact. energy: -0.392 local terms energy: -123.384765 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -381.989484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.989484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.258249 (E_RNA) where: Base-Base interactions energy: -270.491 where: short stacking energy: -119.876 Base-Backbone interact. energy: -0.943 local terms energy: -110.824479 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -36.890 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: 438 Temperature: 1.000000 Total energy: -372.313075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.313075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.350481 (E_RNA) where: Base-Base interactions energy: -253.046 where: short stacking energy: -115.464 Base-Backbone interact. energy: -0.001 local terms energy: -119.303359 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -33.905 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: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -359.810799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.810799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.896938 (E_RNA) where: Base-Base interactions energy: -243.916 where: short stacking energy: -98.540 Base-Backbone interact. energy: -0.899 local terms energy: -115.081594 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -30.067 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: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -359.358470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.358470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.575821 (E_RNA) where: Base-Base interactions energy: -249.816 where: short stacking energy: -109.665 Base-Backbone interact. energy: -0.094 local terms energy: -109.665636 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -353.255659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.255659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.600685 (E_RNA) where: Base-Base interactions energy: -243.135 where: short stacking energy: -104.675 Base-Backbone interact. energy: -0.680 local terms energy: -109.785902 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -35.742 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: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -366.803031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.803031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.950044 (E_RNA) where: Base-Base interactions energy: -248.897 where: short stacking energy: -106.592 Base-Backbone interact. energy: -0.626 local terms energy: -117.426283 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -343.441506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.441506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.538655 (E_RNA) where: Base-Base interactions energy: -232.266 where: short stacking energy: -97.528 Base-Backbone interact. energy: -0.003 local terms energy: -111.268784 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -30.764 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: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -340.083534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.083534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.108266 (E_RNA) where: Base-Base interactions energy: -233.816 where: short stacking energy: -102.448 Base-Backbone interact. energy: -0.010 local terms energy: -106.282180 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -32.131 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -306.671931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.671931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.252996 (E_RNA) where: Base-Base interactions energy: -216.167 where: short stacking energy: -95.230 Base-Backbone interact. energy: -1.525 local terms energy: -89.560719 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -12.928 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -27.716 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -397.277902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.277902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.452852 (E_RNA) where: Base-Base interactions energy: -269.977 where: short stacking energy: -125.892 Base-Backbone interact. energy: -0.047 local terms energy: -127.429297 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -382.763010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.763010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.332504 (E_RNA) where: Base-Base interactions energy: -260.216 where: short stacking energy: -122.516 Base-Backbone interact. energy: -0.011 local terms energy: -123.105719 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -380.546642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.546642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.627357 (E_RNA) where: Base-Base interactions energy: -260.565 where: short stacking energy: -116.590 Base-Backbone interact. energy: -0.038 local terms energy: -120.023838 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -364.121232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.121232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.380861 (E_RNA) where: Base-Base interactions energy: -250.527 where: short stacking energy: -113.385 Base-Backbone interact. energy: -0.033 local terms energy: -113.821539 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -369.773142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.773142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.828165 (E_RNA) where: Base-Base interactions energy: -255.646 where: short stacking energy: -112.918 Base-Backbone interact. energy: -0.562 local terms energy: -113.620020 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -35.913 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: 439 Temperature: 1.150000 Total energy: -351.251493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.251493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.527174 (E_RNA) where: Base-Base interactions energy: -238.521 where: short stacking energy: -104.571 Base-Backbone interact. energy: -0.089 local terms energy: -112.916626 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -31.099 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -351.009149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.009149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.282777 (E_RNA) where: Base-Base interactions energy: -241.533 where: short stacking energy: -108.642 Base-Backbone interact. energy: 0.612 local terms energy: -110.362123 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -33.940 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: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -349.850516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.850516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.186818 (E_RNA) where: Base-Base interactions energy: -248.152 where: short stacking energy: -107.969 Base-Backbone interact. energy: -0.017 local terms energy: -102.017737 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -30.517 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: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -325.906644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.906644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.045106 (E_RNA) where: Base-Base interactions energy: -222.020 where: short stacking energy: -99.892 Base-Backbone interact. energy: -0.289 local terms energy: -103.735752 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -34.151 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -318.187861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.187861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.576060 (E_RNA) where: Base-Base interactions energy: -231.024 where: short stacking energy: -102.736 Base-Backbone interact. energy: -0.672 local terms energy: -86.880777 where: bonds (distance) C4'-P energy: -11.723 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -27.173 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: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -392.818569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.818569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.958051 (E_RNA) where: Base-Base interactions energy: -259.392 where: short stacking energy: -116.589 Base-Backbone interact. energy: -0.429 local terms energy: -133.137031 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -38.143 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: 440 Temperature: 0.950000 Total energy: -385.960450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.960450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.961651 (E_RNA) where: Base-Base interactions energy: -262.154 where: short stacking energy: -121.653 Base-Backbone interact. energy: -0.175 local terms energy: -123.632794 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -380.101240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.101240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.295667 (E_RNA) where: Base-Base interactions energy: -261.093 where: short stacking energy: -123.601 Base-Backbone interact. energy: -0.001 local terms energy: -119.202207 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -34.477 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: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -378.186559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.186559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.311304 (E_RNA) where: Base-Base interactions energy: -257.082 where: short stacking energy: -112.852 Base-Backbone interact. energy: -0.001 local terms energy: -121.228515 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -361.285389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.285389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.321180 (E_RNA) where: Base-Base interactions energy: -243.452 where: short stacking energy: -108.871 Base-Backbone interact. energy: -0.078 local terms energy: -117.790755 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -35.753 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -346.303136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.303136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.422855 (E_RNA) where: Base-Base interactions energy: -235.667 where: short stacking energy: -101.450 Base-Backbone interact. energy: -0.382 local terms energy: -110.373268 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -32.450 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -337.061004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.061004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.507344 (E_RNA) where: Base-Base interactions energy: -240.197 where: short stacking energy: -104.790 Base-Backbone interact. energy: -0.437 local terms energy: -96.873225 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -29.493 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -367.312443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.312443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.786702 (E_RNA) where: Base-Base interactions energy: -251.522 where: short stacking energy: -116.017 Base-Backbone interact. energy: -0.001 local terms energy: -116.263542 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -35.593 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: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -311.578994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.578994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.172082 (E_RNA) where: Base-Base interactions energy: -214.775 where: short stacking energy: -93.561 Base-Backbone interact. energy: -0.043 local terms energy: -97.354740 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -24.833 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: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -332.426828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.426828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.559618 (E_RNA) where: Base-Base interactions energy: -232.135 where: short stacking energy: -104.946 Base-Backbone interact. energy: -0.736 local terms energy: -99.688910 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -28.490 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -384.938548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.938548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.117788 (E_RNA) where: Base-Base interactions energy: -266.114 where: short stacking energy: -120.792 Base-Backbone interact. energy: -0.505 local terms energy: -118.498486 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -392.851563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.851563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.019274 (E_RNA) where: Base-Base interactions energy: -262.696 where: short stacking energy: -118.719 Base-Backbone interact. energy: -0.041 local terms energy: -130.281917 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -38.680 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: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -373.000276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.000276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.621262 (E_RNA) where: Base-Base interactions energy: -250.683 where: short stacking energy: -113.413 Base-Backbone interact. energy: -0.283 local terms energy: -122.655031 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -33.523 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: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -368.789318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.789318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.075709 (E_RNA) where: Base-Base interactions energy: -250.104 where: short stacking energy: -113.834 Base-Backbone interact. energy: -0.948 local terms energy: -118.024256 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -354.956344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.956344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.979171 (E_RNA) where: Base-Base interactions energy: -245.341 where: short stacking energy: -110.588 Base-Backbone interact. energy: 0.055 local terms energy: -109.693549 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -31.184 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: 441 Temperature: 1.150000 Total energy: -357.703879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.703879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.934687 (E_RNA) where: Base-Base interactions energy: -247.689 where: short stacking energy: -108.602 Base-Backbone interact. energy: -0.225 local terms energy: -110.020826 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -31.864 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: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -341.353233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.353233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.578513 (E_RNA) where: Base-Base interactions energy: -235.872 where: short stacking energy: -97.988 Base-Backbone interact. energy: 0.743 local terms energy: -106.449814 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -31.880 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -329.526821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.526821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.946633 (E_RNA) where: Base-Base interactions energy: -233.489 where: short stacking energy: -101.886 Base-Backbone interact. energy: -0.144 local terms energy: -96.313103 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -11.057 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -28.803 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -327.992236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.992236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.292452 (E_RNA) where: Base-Base interactions energy: -217.852 where: short stacking energy: -91.131 Base-Backbone interact. energy: -0.289 local terms energy: -110.151171 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -31.510 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -326.134085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.134085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.724298 (E_RNA) where: Base-Base interactions energy: -226.204 where: short stacking energy: -97.791 Base-Backbone interact. energy: -0.022 local terms energy: -100.497591 where: bonds (distance) C4'-P energy: -11.367 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -27.767 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -397.392127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.392127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.455626 (E_RNA) where: Base-Base interactions energy: -267.592 where: short stacking energy: -126.538 Base-Backbone interact. energy: -0.007 local terms energy: -129.856502 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -37.561 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: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -381.412361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.412361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.525119 (E_RNA) where: Base-Base interactions energy: -257.693 where: short stacking energy: -112.499 Base-Backbone interact. energy: -0.087 local terms energy: -123.745154 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -32.304 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: 442 Temperature: 1.000000 Total energy: -382.036436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.036436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.197645 (E_RNA) where: Base-Base interactions energy: -258.998 where: short stacking energy: -121.099 Base-Backbone interact. energy: -1.441 local terms energy: -121.758570 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -36.226 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: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -382.115783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.115783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.763308 (E_RNA) where: Base-Base interactions energy: -262.241 where: short stacking energy: -118.996 Base-Backbone interact. energy: -0.014 local terms energy: -120.507965 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -38.836 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: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -359.641473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.641473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.091813 (E_RNA) where: Base-Base interactions energy: -244.665 where: short stacking energy: -115.280 Base-Backbone interact. energy: 2.642 local terms energy: -118.068677 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -33.104 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -354.427412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.427412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.586568 (E_RNA) where: Base-Base interactions energy: -238.512 where: short stacking energy: -111.798 Base-Backbone interact. energy: -0.480 local terms energy: -115.594675 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -32.241 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: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -354.904020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.904020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.052119 (E_RNA) where: Base-Base interactions energy: -242.055 where: short stacking energy: -110.607 Base-Backbone interact. energy: -0.575 local terms energy: -112.422485 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -34.445 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: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -346.015468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.015468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.113371 (E_RNA) where: Base-Base interactions energy: -245.181 where: short stacking energy: -110.220 Base-Backbone interact. energy: -0.591 local terms energy: -100.341236 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -29.249 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -327.255658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.255658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.595142 (E_RNA) where: Base-Base interactions energy: -228.057 where: short stacking energy: -95.316 Base-Backbone interact. energy: -0.238 local terms energy: -99.300057 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -30.861 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -331.071256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.071256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.690664 (E_RNA) where: Base-Base interactions energy: -236.570 where: short stacking energy: -101.532 Base-Backbone interact. energy: 0.322 local terms energy: -95.442886 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -29.493 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -388.803421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.803421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.847481 (E_RNA) where: Base-Base interactions energy: -261.537 where: short stacking energy: -113.539 Base-Backbone interact. energy: -0.055 local terms energy: -127.256101 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -379.770993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.770993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.855675 (E_RNA) where: Base-Base interactions energy: -262.626 where: short stacking energy: -123.113 Base-Backbone interact. energy: -0.002 local terms energy: -117.226903 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -37.126 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: 443 Temperature: 1.000000 Total energy: -378.707877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.707877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.962509 (E_RNA) where: Base-Base interactions energy: -256.270 where: short stacking energy: -117.504 Base-Backbone interact. energy: -0.053 local terms energy: -122.639529 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -36.489 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: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -362.292349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.292349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.728565 (E_RNA) where: Base-Base interactions energy: -244.743 where: short stacking energy: -107.652 Base-Backbone interact. energy: -0.087 local terms energy: -117.898969 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -33.380 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -371.027787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.027787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.133270 (E_RNA) where: Base-Base interactions energy: -254.488 where: short stacking energy: -115.707 Base-Backbone interact. energy: 0.354 local terms energy: -116.999661 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -35.035 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: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -365.606494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.606494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.898134 (E_RNA) where: Base-Base interactions energy: -246.940 where: short stacking energy: -112.413 Base-Backbone interact. energy: -0.334 local terms energy: -118.624212 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -34.609 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: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -347.747917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.747917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.872709 (E_RNA) where: Base-Base interactions energy: -237.708 where: short stacking energy: -107.514 Base-Backbone interact. energy: -0.134 local terms energy: -110.030399 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -32.889 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -348.895843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.895843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.140979 (E_RNA) where: Base-Base interactions energy: -235.156 where: short stacking energy: -99.767 Base-Backbone interact. energy: -0.022 local terms energy: -113.962519 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -30.395 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -324.962909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.962909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.403859 (E_RNA) where: Base-Base interactions energy: -226.859 where: short stacking energy: -103.382 Base-Backbone interact. energy: -0.025 local terms energy: -98.520701 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -314.090759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.090759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.014170 (E_RNA) where: Base-Base interactions energy: -213.638 where: short stacking energy: -89.721 Base-Backbone interact. energy: -0.338 local terms energy: -101.037924 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -30.854 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -393.650765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.650765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.686921 (E_RNA) where: Base-Base interactions energy: -270.494 where: short stacking energy: -124.468 Base-Backbone interact. energy: -0.429 local terms energy: -122.764230 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -392.043022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.043022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.114884 (E_RNA) where: Base-Base interactions energy: -264.810 where: short stacking energy: -118.411 Base-Backbone interact. energy: -0.214 local terms energy: -127.090540 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -386.602445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.602445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.695461 (E_RNA) where: Base-Base interactions energy: -267.175 where: short stacking energy: -122.973 Base-Backbone interact. energy: -0.001 local terms energy: -119.519920 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -34.396 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: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -380.178179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.178179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.335768 (E_RNA) where: Base-Base interactions energy: -253.269 where: short stacking energy: -108.253 Base-Backbone interact. energy: -0.017 local terms energy: -127.049853 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -365.170007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.170007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.293806 (E_RNA) where: Base-Base interactions energy: -248.533 where: short stacking energy: -107.635 Base-Backbone interact. energy: -0.811 local terms energy: -115.949658 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -34.264 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: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -358.757585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.757585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.864469 (E_RNA) where: Base-Base interactions energy: -245.785 where: short stacking energy: -104.496 Base-Backbone interact. energy: -0.103 local terms energy: -112.975822 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -32.657 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: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -337.528296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.528296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.714211 (E_RNA) where: Base-Base interactions energy: -247.561 where: short stacking energy: -111.226 Base-Backbone interact. energy: -0.325 local terms energy: -89.827807 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -8.449 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -33.331 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: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -346.520983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.520983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.895124 (E_RNA) where: Base-Base interactions energy: -238.309 where: short stacking energy: -102.332 Base-Backbone interact. energy: -0.082 local terms energy: -108.504549 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -31.514 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: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -302.037804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.037804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.731504 (E_RNA) where: Base-Base interactions energy: -207.000 where: short stacking energy: -93.648 Base-Backbone interact. energy: -1.202 local terms energy: -98.529312 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -24.128 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -332.252897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.252897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.446679 (E_RNA) where: Base-Base interactions energy: -228.371 where: short stacking energy: -100.034 Base-Backbone interact. energy: -0.042 local terms energy: -104.033433 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -396.443256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.443256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.533846 (E_RNA) where: Base-Base interactions energy: -266.351 where: short stacking energy: -127.775 Base-Backbone interact. energy: -0.544 local terms energy: -129.638303 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -40.284 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -386.688487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.688487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.989856 (E_RNA) where: Base-Base interactions energy: -263.394 where: short stacking energy: -127.212 Base-Backbone interact. energy: -0.328 local terms energy: -123.267868 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -35.693 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: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -388.840526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.840526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.030244 (E_RNA) where: Base-Base interactions energy: -261.240 where: short stacking energy: -121.925 Base-Backbone interact. energy: -0.280 local terms energy: -127.510131 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -376.597698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.597698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.753376 (E_RNA) where: Base-Base interactions energy: -257.158 where: short stacking energy: -117.039 Base-Backbone interact. energy: -0.048 local terms energy: -119.546821 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -357.087885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.087885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.141887 (E_RNA) where: Base-Base interactions energy: -248.550 where: short stacking energy: -104.627 Base-Backbone interact. energy: -0.818 local terms energy: -107.773196 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -31.270 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: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -362.584436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.584436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.723014 (E_RNA) where: Base-Base interactions energy: -248.537 where: short stacking energy: -113.475 Base-Backbone interact. energy: -0.175 local terms energy: -114.010490 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -355.000009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.000009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.024717 (E_RNA) where: Base-Base interactions energy: -248.375 where: short stacking energy: -103.671 Base-Backbone interact. energy: -0.106 local terms energy: -106.544239 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -31.289 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -326.601415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.601415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.079370 (E_RNA) where: Base-Base interactions energy: -223.632 where: short stacking energy: -99.708 Base-Backbone interact. energy: -0.485 local terms energy: -103.962869 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -32.306 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -338.964919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.964919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.394900 (E_RNA) where: Base-Base interactions energy: -229.816 where: short stacking energy: -93.277 Base-Backbone interact. energy: -0.001 local terms energy: -109.578298 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -33.096 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -317.975364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.975364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.326403 (E_RNA) where: Base-Base interactions energy: -215.821 where: short stacking energy: -83.926 Base-Backbone interact. energy: -0.039 local terms energy: -102.466603 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -27.867 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: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -387.526227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.526227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.788019 (E_RNA) where: Base-Base interactions energy: -259.443 where: short stacking energy: -115.531 Base-Backbone interact. energy: -0.003 local terms energy: -128.342303 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -383.296424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.296424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.650299 (E_RNA) where: Base-Base interactions energy: -264.975 where: short stacking energy: -112.549 Base-Backbone interact. energy: -0.044 local terms energy: -118.631215 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -35.310 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -375.477361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.477361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.688983 (E_RNA) where: Base-Base interactions energy: -256.671 where: short stacking energy: -111.612 Base-Backbone interact. energy: -0.024 local terms energy: -118.993759 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -35.635 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: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -372.494810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.494810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.639420 (E_RNA) where: Base-Base interactions energy: -255.018 where: short stacking energy: -111.398 Base-Backbone interact. energy: -0.284 local terms energy: -117.337738 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -31.474 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -383.107627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.107627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.438391 (E_RNA) where: Base-Base interactions energy: -253.914 where: short stacking energy: -119.127 Base-Backbone interact. energy: -3.016 local terms energy: -126.508067 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -358.242989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.242989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.301480 (E_RNA) where: Base-Base interactions energy: -243.181 where: short stacking energy: -97.293 Base-Backbone interact. energy: -0.055 local terms energy: -115.066048 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -351.634666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.634666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.968701 (E_RNA) where: Base-Base interactions energy: -239.041 where: short stacking energy: -102.715 Base-Backbone interact. energy: -0.270 local terms energy: -112.657460 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -30.589 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: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -305.112423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.112423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.934256 (E_RNA) where: Base-Base interactions energy: -208.394 where: short stacking energy: -88.917 Base-Backbone interact. energy: -0.062 local terms energy: -97.478814 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -12.777 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -29.977 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -338.113440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.113440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.124563 (E_RNA) where: Base-Base interactions energy: -230.732 where: short stacking energy: -100.782 Base-Backbone interact. energy: -0.515 local terms energy: -106.877120 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -31.031 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -311.267195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.267195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.602132 (E_RNA) where: Base-Base interactions energy: -212.004 where: short stacking energy: -83.091 Base-Backbone interact. energy: -0.819 local terms energy: -98.779010 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -26.453 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: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -392.039636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.039636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.166056 (E_RNA) where: Base-Base interactions energy: -265.900 where: short stacking energy: -120.326 Base-Backbone interact. energy: -0.001 local terms energy: -126.265092 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -390.189216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.189216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.231103 (E_RNA) where: Base-Base interactions energy: -265.658 where: short stacking energy: -117.522 Base-Backbone interact. energy: -0.009 local terms energy: -124.564401 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -380.118124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.118124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.174177 (E_RNA) where: Base-Base interactions energy: -263.706 where: short stacking energy: -118.084 Base-Backbone interact. energy: -0.460 local terms energy: -116.008383 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -35.848 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: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -370.515687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.515687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.762643 (E_RNA) where: Base-Base interactions energy: -249.512 where: short stacking energy: -113.085 Base-Backbone interact. energy: -0.224 local terms energy: -121.026253 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -34.880 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -372.578003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.578003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.717247 (E_RNA) where: Base-Base interactions energy: -251.334 where: short stacking energy: -111.706 Base-Backbone interact. energy: 0.401 local terms energy: -121.784688 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -358.245826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.245826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.733782 (E_RNA) where: Base-Base interactions energy: -244.013 where: short stacking energy: -110.442 Base-Backbone interact. energy: -0.050 local terms energy: -114.671495 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -30.611 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: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -351.521148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.521148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.653512 (E_RNA) where: Base-Base interactions energy: -242.042 where: short stacking energy: -105.783 Base-Backbone interact. energy: -0.536 local terms energy: -109.076391 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -11.670 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -337.805027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.805027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.264463 (E_RNA) where: Base-Base interactions energy: -230.536 where: short stacking energy: -107.825 Base-Backbone interact. energy: -0.012 local terms energy: -107.715742 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -30.909 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: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -328.304857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.304857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.833445 (E_RNA) where: Base-Base interactions energy: -213.710 where: short stacking energy: -92.219 Base-Backbone interact. energy: -0.892 local terms energy: -114.232046 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -28.297 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -330.741352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.741352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.313199 (E_RNA) where: Base-Base interactions energy: -221.740 where: short stacking energy: -88.238 Base-Backbone interact. energy: 1.008 local terms energy: -110.580782 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -26.402 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -394.350366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.350366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.446336 (E_RNA) where: Base-Base interactions energy: -266.869 where: short stacking energy: -121.694 Base-Backbone interact. energy: -0.402 local terms energy: -127.175227 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -38.265 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: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -382.273931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.273931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.808048 (E_RNA) where: Base-Base interactions energy: -255.671 where: short stacking energy: -117.253 Base-Backbone interact. energy: -2.870 local terms energy: -124.267541 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -34.423 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: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -381.374083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.374083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.511531 (E_RNA) where: Base-Base interactions energy: -261.887 where: short stacking energy: -111.575 Base-Backbone interact. energy: -0.655 local terms energy: -118.969418 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -361.644285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.644285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.780377 (E_RNA) where: Base-Base interactions energy: -248.761 where: short stacking energy: -109.745 Base-Backbone interact. energy: -0.159 local terms energy: -112.860776 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -33.326 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -365.519047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.519047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.794326 (E_RNA) where: Base-Base interactions energy: -251.323 where: short stacking energy: -114.953 Base-Backbone interact. energy: -0.911 local terms energy: -113.559816 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -349.623922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.623922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.882044 (E_RNA) where: Base-Base interactions energy: -243.470 where: short stacking energy: -112.068 Base-Backbone interact. energy: -0.110 local terms energy: -106.301620 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -33.159 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -339.391890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.391890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.536960 (E_RNA) where: Base-Base interactions energy: -224.984 where: short stacking energy: -97.034 Base-Backbone interact. energy: -0.711 local terms energy: -113.842577 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -29.935 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: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -330.889726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.889726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.543962 (E_RNA) where: Base-Base interactions energy: -222.600 where: short stacking energy: -98.886 Base-Backbone interact. energy: -0.664 local terms energy: -108.280655 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -32.287 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -338.714777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.714777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.304107 (E_RNA) where: Base-Base interactions energy: -236.557 where: short stacking energy: -112.453 Base-Backbone interact. energy: -0.045 local terms energy: -102.702658 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -34.992 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -327.260326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.260326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.969444 (E_RNA) where: Base-Base interactions energy: -218.500 where: short stacking energy: -99.025 Base-Backbone interact. energy: -0.359 local terms energy: -109.109911 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -30.398 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -396.874369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.874369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.945677 (E_RNA) where: Base-Base interactions energy: -265.273 where: short stacking energy: -117.127 Base-Backbone interact. energy: -0.480 local terms energy: -131.193494 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -386.912750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.912750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.197964 (E_RNA) where: Base-Base interactions energy: -257.590 where: short stacking energy: -119.987 Base-Backbone interact. energy: -0.131 local terms energy: -129.476830 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -37.254 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: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -368.268558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.268558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.754227 (E_RNA) where: Base-Base interactions energy: -252.945 where: short stacking energy: -112.366 Base-Backbone interact. energy: -0.005 local terms energy: -115.804502 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -33.728 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: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -383.234076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.234076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.359722 (E_RNA) where: Base-Base interactions energy: -261.497 where: short stacking energy: -113.640 Base-Backbone interact. energy: -0.952 local terms energy: -120.910896 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -369.667046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.667046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.702665 (E_RNA) where: Base-Base interactions energy: -249.905 where: short stacking energy: -119.927 Base-Backbone interact. energy: 0.855 local terms energy: -121.652465 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -357.762151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.762151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.018527 (E_RNA) where: Base-Base interactions energy: -252.189 where: short stacking energy: -106.457 Base-Backbone interact. energy: -0.619 local terms energy: -105.210617 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -32.372 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: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -340.702369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.702369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.259350 (E_RNA) where: Base-Base interactions energy: -230.252 where: short stacking energy: -99.205 Base-Backbone interact. energy: -0.993 local terms energy: -110.014402 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -29.664 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: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -336.028479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.028479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.159841 (E_RNA) where: Base-Base interactions energy: -233.161 where: short stacking energy: -107.751 Base-Backbone interact. energy: -1.253 local terms energy: -101.745180 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -35.234 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: 449 Temperature: 1.300000 Total energy: -332.684843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.684843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.820997 (E_RNA) where: Base-Base interactions energy: -228.065 where: short stacking energy: -95.035 Base-Backbone interact. energy: -0.175 local terms energy: -104.581149 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -30.878 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: 449 Temperature: 1.350000 Total energy: -308.593098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.593098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.349818 (E_RNA) where: Base-Base interactions energy: -215.447 where: short stacking energy: -94.710 Base-Backbone interact. energy: -0.190 local terms energy: -93.712711 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -10.907 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -31.602 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -382.984696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.984696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.256858 (E_RNA) where: Base-Base interactions energy: -261.718 where: short stacking energy: -117.473 Base-Backbone interact. energy: -0.026 local terms energy: -121.513142 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -379.073179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.073179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.107662 (E_RNA) where: Base-Base interactions energy: -256.293 where: short stacking energy: -107.366 Base-Backbone interact. energy: -0.933 local terms energy: -121.882241 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -33.525 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -376.111063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.111063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.422717 (E_RNA) where: Base-Base interactions energy: -259.610 where: short stacking energy: -110.483 Base-Backbone interact. energy: -0.044 local terms energy: -116.768941 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -33.249 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: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -364.959917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.959917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.141334 (E_RNA) where: Base-Base interactions energy: -242.694 where: short stacking energy: -115.046 Base-Backbone interact. energy: -0.058 local terms energy: -122.389848 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -37.290 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -363.119852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.119852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.185578 (E_RNA) where: Base-Base interactions energy: -237.732 where: short stacking energy: -102.390 Base-Backbone interact. energy: -0.660 local terms energy: -124.793488 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -355.552752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.552752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.829315 (E_RNA) where: Base-Base interactions energy: -238.635 where: short stacking energy: -98.543 Base-Backbone interact. energy: -0.402 local terms energy: -116.792246 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -29.863 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: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -350.893494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.893494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.118084 (E_RNA) where: Base-Base interactions energy: -246.296 where: short stacking energy: -111.489 Base-Backbone interact. energy: -0.222 local terms energy: -104.599203 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -33.164 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -328.545614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.545614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.819665 (E_RNA) where: Base-Base interactions energy: -232.685 where: short stacking energy: -97.727 Base-Backbone interact. energy: -0.075 local terms energy: -96.059348 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -26.642 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: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -321.221664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.221664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.973198 (E_RNA) where: Base-Base interactions energy: -209.201 where: short stacking energy: -83.790 Base-Backbone interact. energy: -0.305 local terms energy: -112.467228 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -28.235 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: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -314.333773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.333773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.793881 (E_RNA) where: Base-Base interactions energy: -217.318 where: short stacking energy: -90.570 Base-Backbone interact. energy: -0.297 local terms energy: -97.178564 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -26.406 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: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -389.423881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.423881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.459900 (E_RNA) where: Base-Base interactions energy: -266.960 where: short stacking energy: -121.593 Base-Backbone interact. energy: -0.002 local terms energy: -122.497583 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -391.436248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.436248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.625235 (E_RNA) where: Base-Base interactions energy: -257.559 where: short stacking energy: -113.380 Base-Backbone interact. energy: -3.059 local terms energy: -131.007266 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -378.210889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.210889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.307357 (E_RNA) where: Base-Base interactions energy: -248.761 where: short stacking energy: -119.524 Base-Backbone interact. energy: -0.031 local terms energy: -129.514737 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -375.869195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.869195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.110784 (E_RNA) where: Base-Base interactions energy: -254.922 where: short stacking energy: -117.935 Base-Backbone interact. energy: -0.098 local terms energy: -121.090903 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -358.765764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.765764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.772909 (E_RNA) where: Base-Base interactions energy: -247.131 where: short stacking energy: -108.278 Base-Backbone interact. energy: -1.635 local terms energy: -110.007180 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -30.581 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -366.465874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.465874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.552125 (E_RNA) where: Base-Base interactions energy: -255.335 where: short stacking energy: -110.675 Base-Backbone interact. energy: -0.235 local terms energy: -110.982068 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -35.308 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: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -334.234583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.234583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.669741 (E_RNA) where: Base-Base interactions energy: -227.780 where: short stacking energy: -97.441 Base-Backbone interact. energy: -0.134 local terms energy: -106.756256 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -31.999 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -345.456111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.456111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.680928 (E_RNA) where: Base-Base interactions energy: -240.495 where: short stacking energy: -107.932 Base-Backbone interact. energy: -1.574 local terms energy: -103.612459 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -30.450 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -338.228590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.228590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.765426 (E_RNA) where: Base-Base interactions energy: -236.139 where: short stacking energy: -108.683 Base-Backbone interact. energy: -0.069 local terms energy: -102.558055 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -32.686 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: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -325.103650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.103650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.529290 (E_RNA) where: Base-Base interactions energy: -226.182 where: short stacking energy: -102.074 Base-Backbone interact. energy: -0.193 local terms energy: -99.155111 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -30.492 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -388.093463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.093463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.287821 (E_RNA) where: Base-Base interactions energy: -265.979 where: short stacking energy: -123.846 Base-Backbone interact. energy: -0.005 local terms energy: -122.303355 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -38.260 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: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -387.021258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.021258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.078622 (E_RNA) where: Base-Base interactions energy: -261.331 where: short stacking energy: -118.926 Base-Backbone interact. energy: -0.368 local terms energy: -125.379447 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -384.263599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.263599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.542030 (E_RNA) where: Base-Base interactions energy: -251.033 where: short stacking energy: -116.018 Base-Backbone interact. energy: -0.005 local terms energy: -133.504387 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -366.682107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.682107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.739073 (E_RNA) where: Base-Base interactions energy: -262.405 where: short stacking energy: -107.915 Base-Backbone interact. energy: -0.512 local terms energy: -103.822097 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -30.765 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: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -362.930545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.930545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.414900 (E_RNA) where: Base-Base interactions energy: -239.393 where: short stacking energy: -99.103 Base-Backbone interact. energy: 1.026 local terms energy: -125.047868 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -33.343 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: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -351.914592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.914592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.115381 (E_RNA) where: Base-Base interactions energy: -235.740 where: short stacking energy: -107.046 Base-Backbone interact. energy: -0.127 local terms energy: -116.248904 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -32.295 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: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -347.804905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.804905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.938556 (E_RNA) where: Base-Base interactions energy: -236.783 where: short stacking energy: -98.293 Base-Backbone interact. energy: -0.140 local terms energy: -111.015825 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -27.804 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -352.670726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.670726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.744594 (E_RNA) where: Base-Base interactions energy: -244.292 where: short stacking energy: -110.635 Base-Backbone interact. energy: -0.109 local terms energy: -108.343853 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -33.517 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -328.137916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.137916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.592069 (E_RNA) where: Base-Base interactions energy: -218.113 where: short stacking energy: -94.535 Base-Backbone interact. energy: -0.027 local terms energy: -111.451551 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -29.781 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -320.374281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.374281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.499127 (E_RNA) where: Base-Base interactions energy: -230.079 where: short stacking energy: -104.273 Base-Backbone interact. energy: -0.015 local terms energy: -90.405285 where: bonds (distance) C4'-P energy: -8.618 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -30.400 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -392.177038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.177038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.349561 (E_RNA) where: Base-Base interactions energy: -268.897 where: short stacking energy: -123.715 Base-Backbone interact. energy: 0.086 local terms energy: -123.539206 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -395.233033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.233033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.629500 (E_RNA) where: Base-Base interactions energy: -270.169 where: short stacking energy: -124.991 Base-Backbone interact. energy: -0.283 local terms energy: -125.177669 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -37.747 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: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -372.939993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.939993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.074590 (E_RNA) where: Base-Base interactions energy: -260.970 where: short stacking energy: -114.980 Base-Backbone interact. energy: -0.051 local terms energy: -112.052808 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -34.023 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: 453 Temperature: 1.050000 Total energy: -374.211662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.211662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.292879 (E_RNA) where: Base-Base interactions energy: -248.457 where: short stacking energy: -106.374 Base-Backbone interact. energy: -0.461 local terms energy: -125.374558 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -30.305 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: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -355.177797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.177797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.587120 (E_RNA) where: Base-Base interactions energy: -238.585 where: short stacking energy: -110.135 Base-Backbone interact. energy: -0.323 local terms energy: -116.679446 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -353.232281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.232281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.379324 (E_RNA) where: Base-Base interactions energy: -242.903 where: short stacking energy: -111.863 Base-Backbone interact. energy: -0.129 local terms energy: -110.347382 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -33.141 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: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -329.148853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.148853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.491175 (E_RNA) where: Base-Base interactions energy: -219.171 where: short stacking energy: -93.113 Base-Backbone interact. energy: -0.325 local terms energy: -109.995367 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -34.897 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: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -346.296842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.296842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.547895 (E_RNA) where: Base-Base interactions energy: -233.104 where: short stacking energy: -105.402 Base-Backbone interact. energy: 0.423 local terms energy: -113.866091 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -7.481 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -333.780671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.780671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.115762 (E_RNA) where: Base-Base interactions energy: -230.400 where: short stacking energy: -100.094 Base-Backbone interact. energy: -0.003 local terms energy: -103.713314 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -31.522 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: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -321.562567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.562567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.591031 (E_RNA) where: Base-Base interactions energy: -224.088 where: short stacking energy: -97.715 Base-Backbone interact. energy: -1.004 local terms energy: -97.498555 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -31.476 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -386.522971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.522971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.643060 (E_RNA) where: Base-Base interactions energy: -272.621 where: short stacking energy: -126.799 Base-Backbone interact. energy: -0.002 local terms energy: -114.020232 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -384.955629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.955629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.159679 (E_RNA) where: Base-Base interactions energy: -261.488 where: short stacking energy: -118.797 Base-Backbone interact. energy: -0.005 local terms energy: -123.666950 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -34.400 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -377.412064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.412064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.692051 (E_RNA) where: Base-Base interactions energy: -256.238 where: short stacking energy: -120.700 Base-Backbone interact. energy: -1.307 local terms energy: -120.146693 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -34.616 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: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -376.088638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.088638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.420256 (E_RNA) where: Base-Base interactions energy: -253.402 where: short stacking energy: -117.548 Base-Backbone interact. energy: -0.004 local terms energy: -123.015146 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -35.991 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -363.058961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.058961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.246601 (E_RNA) where: Base-Base interactions energy: -241.829 where: short stacking energy: -106.335 Base-Backbone interact. energy: -0.025 local terms energy: -121.393385 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -33.664 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: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -362.232047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.232047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.738349 (E_RNA) where: Base-Base interactions energy: -244.665 where: short stacking energy: -111.068 Base-Backbone interact. energy: 0.543 local terms energy: -118.616317 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -344.143174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.143174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.366567 (E_RNA) where: Base-Base interactions energy: -242.887 where: short stacking energy: -102.069 Base-Backbone interact. energy: -0.074 local terms energy: -101.404881 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -28.573 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: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -325.416935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.416935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.842167 (E_RNA) where: Base-Base interactions energy: -221.913 where: short stacking energy: -98.979 Base-Backbone interact. energy: -0.029 local terms energy: -103.900424 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -4.941 tors. eta vs tors. theta energy: -31.940 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -327.440075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.440075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.069731 (E_RNA) where: Base-Base interactions energy: -226.165 where: short stacking energy: -102.639 Base-Backbone interact. energy: -0.769 local terms energy: -101.135727 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -28.870 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: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -319.434605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.434605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.988091 (E_RNA) where: Base-Base interactions energy: -222.681 where: short stacking energy: -97.520 Base-Backbone interact. energy: 0.360 local terms energy: -97.667446 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -396.898317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.898317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.933171 (E_RNA) where: Base-Base interactions energy: -273.349 where: short stacking energy: -122.227 Base-Backbone interact. energy: -0.001 local terms energy: -123.583046 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -389.386609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.386609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.502229 (E_RNA) where: Base-Base interactions energy: -262.124 where: short stacking energy: -120.277 Base-Backbone interact. energy: -0.303 local terms energy: -127.074944 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -36.988 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: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -386.385379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.385379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.491355 (E_RNA) where: Base-Base interactions energy: -258.536 where: short stacking energy: -117.423 Base-Backbone interact. energy: -1.524 local terms energy: -126.431790 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -37.638 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: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -375.505145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.505145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.648734 (E_RNA) where: Base-Base interactions energy: -256.046 where: short stacking energy: -110.590 Base-Backbone interact. energy: -0.832 local terms energy: -118.771013 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -358.941116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.941116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.099461 (E_RNA) where: Base-Base interactions energy: -240.418 where: short stacking energy: -105.815 Base-Backbone interact. energy: -0.057 local terms energy: -118.623854 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -356.877647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.877647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.075466 (E_RNA) where: Base-Base interactions energy: -246.330 where: short stacking energy: -113.629 Base-Backbone interact. energy: -0.017 local terms energy: -110.728577 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -33.298 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -347.312473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.312473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.666135 (E_RNA) where: Base-Base interactions energy: -237.152 where: short stacking energy: -101.126 Base-Backbone interact. energy: -0.063 local terms energy: -110.450947 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -32.229 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: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -329.482201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.482201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.732838 (E_RNA) where: Base-Base interactions energy: -228.941 where: short stacking energy: -99.802 Base-Backbone interact. energy: -0.164 local terms energy: -100.628421 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -30.331 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: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -344.430537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.430537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.458363 (E_RNA) where: Base-Base interactions energy: -241.931 where: short stacking energy: -104.070 Base-Backbone interact. energy: -0.000 local terms energy: -102.527026 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -29.492 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -304.846792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.846792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.302672 (E_RNA) where: Base-Base interactions energy: -214.139 where: short stacking energy: -90.841 Base-Backbone interact. energy: -0.274 local terms energy: -90.889069 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -15.327 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: 1, replica: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -387.932937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.932937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.165481 (E_RNA) where: Base-Base interactions energy: -266.506 where: short stacking energy: -123.016 Base-Backbone interact. energy: -0.812 local terms energy: -120.847530 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -384.104589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.104589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.243708 (E_RNA) where: Base-Base interactions energy: -260.587 where: short stacking energy: -124.032 Base-Backbone interact. energy: -0.075 local terms energy: -123.582577 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -35.727 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: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -382.445679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.445679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.858632 (E_RNA) where: Base-Base interactions energy: -256.011 where: short stacking energy: -119.278 Base-Backbone interact. energy: -0.338 local terms energy: -126.509174 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -32.665 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: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -370.611220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.611220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.807019 (E_RNA) where: Base-Base interactions energy: -253.788 where: short stacking energy: -108.357 Base-Backbone interact. energy: 0.285 local terms energy: -117.303911 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -36.083 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: 456 Temperature: 1.100000 Total energy: -366.383132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.383132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.747527 (E_RNA) where: Base-Base interactions energy: -248.444 where: short stacking energy: -117.331 Base-Backbone interact. energy: -0.198 local terms energy: -118.104690 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -358.453858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.453858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.785872 (E_RNA) where: Base-Base interactions energy: -251.125 where: short stacking energy: -110.321 Base-Backbone interact. energy: -0.425 local terms energy: -107.236387 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -35.841 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -340.693179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.693179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.849762 (E_RNA) where: Base-Base interactions energy: -229.554 where: short stacking energy: -102.322 Base-Backbone interact. energy: -0.484 local terms energy: -110.811151 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -34.797 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -341.449049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.449049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.686791 (E_RNA) where: Base-Base interactions energy: -235.460 where: short stacking energy: -101.387 Base-Backbone interact. energy: -0.247 local terms energy: -105.979854 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -33.208 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: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -333.696567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.696567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.617399 (E_RNA) where: Base-Base interactions energy: -230.665 where: short stacking energy: -101.426 Base-Backbone interact. energy: -0.167 local terms energy: -103.786119 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -6.034 tors. eta vs tors. theta energy: -30.873 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -310.430344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.430344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.779076 (E_RNA) where: Base-Base interactions energy: -216.662 where: short stacking energy: -104.418 Base-Backbone interact. energy: -0.188 local terms energy: -94.929044 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -26.985 Dist. restrs. and SS energy: 1.349 (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: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -388.365336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.365336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.548101 (E_RNA) where: Base-Base interactions energy: -258.644 where: short stacking energy: -119.181 Base-Backbone interact. energy: -0.087 local terms energy: -129.816796 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -37.999 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: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -378.985155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.985155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.141855 (E_RNA) where: Base-Base interactions energy: -259.318 where: short stacking energy: -117.627 Base-Backbone interact. energy: -1.194 local terms energy: -118.629019 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -36.606 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: 457 Temperature: 1.000000 Total energy: -384.071298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.071298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.126475 (E_RNA) where: Base-Base interactions energy: -265.548 where: short stacking energy: -119.962 Base-Backbone interact. energy: -0.314 local terms energy: -118.264664 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -35.330 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: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -380.418260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.418260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.794757 (E_RNA) where: Base-Base interactions energy: -262.314 where: short stacking energy: -121.190 Base-Backbone interact. energy: -1.682 local terms energy: -116.798829 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -365.658606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.658606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.739762 (E_RNA) where: Base-Base interactions energy: -251.617 where: short stacking energy: -112.554 Base-Backbone interact. energy: -0.007 local terms energy: -114.115742 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -32.973 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: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -358.681745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.681745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.724320 (E_RNA) where: Base-Base interactions energy: -242.289 where: short stacking energy: -107.197 Base-Backbone interact. energy: -0.342 local terms energy: -116.093318 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -29.978 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -345.329724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.329724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.704203 (E_RNA) where: Base-Base interactions energy: -228.097 where: short stacking energy: -97.431 Base-Backbone interact. energy: -0.204 local terms energy: -117.402545 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -31.105 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -345.007289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.007289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.284220 (E_RNA) where: Base-Base interactions energy: -251.872 where: short stacking energy: -113.757 Base-Backbone interact. energy: -0.030 local terms energy: -93.382983 where: bonds (distance) C4'-P energy: -8.301 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -5.036 tors. eta vs tors. theta energy: -32.538 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -340.233806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.233806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.418978 (E_RNA) where: Base-Base interactions energy: -235.550 where: short stacking energy: -97.971 Base-Backbone interact. energy: -0.410 local terms energy: -104.458203 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -30.583 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -315.005414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.005414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.912921 (E_RNA) where: Base-Base interactions energy: -213.437 where: short stacking energy: -96.255 Base-Backbone interact. energy: -0.018 local terms energy: -102.458022 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -29.626 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: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -398.967066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.967066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.091480 (E_RNA) where: Base-Base interactions energy: -266.258 where: short stacking energy: -119.256 Base-Backbone interact. energy: -0.001 local terms energy: -132.832651 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -381.178145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.178145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.457763 (E_RNA) where: Base-Base interactions energy: -257.460 where: short stacking energy: -118.397 Base-Backbone interact. energy: -0.093 local terms energy: -123.904830 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -377.376943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.376943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.480912 (E_RNA) where: Base-Base interactions energy: -252.318 where: short stacking energy: -121.041 Base-Backbone interact. energy: -0.177 local terms energy: -124.985976 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -38.923 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -358.484740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.484740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.928881 (E_RNA) where: Base-Base interactions energy: -239.550 where: short stacking energy: -107.509 Base-Backbone interact. energy: -0.204 local terms energy: -119.174135 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -363.883433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.883433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.108551 (E_RNA) where: Base-Base interactions energy: -244.478 where: short stacking energy: -117.856 Base-Backbone interact. energy: 3.403 local terms energy: -123.034136 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -38.205 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: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -361.086800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.086800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.338279 (E_RNA) where: Base-Base interactions energy: -245.492 where: short stacking energy: -108.981 Base-Backbone interact. energy: 1.342 local terms energy: -117.188709 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -33.062 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -354.348186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.348186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.547328 (E_RNA) where: Base-Base interactions energy: -236.037 where: short stacking energy: -105.412 Base-Backbone interact. energy: -0.280 local terms energy: -118.230356 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -34.056 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -347.002640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.002640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.246935 (E_RNA) where: Base-Base interactions energy: -237.329 where: short stacking energy: -104.438 Base-Backbone interact. energy: -0.328 local terms energy: -109.590446 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -34.190 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -334.284249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.284249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.777081 (E_RNA) where: Base-Base interactions energy: -232.226 where: short stacking energy: -101.886 Base-Backbone interact. energy: -0.144 local terms energy: -102.407309 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -29.224 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: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -320.996984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.996984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.203409 (E_RNA) where: Base-Base interactions energy: -222.959 where: short stacking energy: -94.812 Base-Backbone interact. energy: -0.021 local terms energy: -98.223569 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -26.807 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: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -389.985539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.985539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.985539 (E_RNA) where: Base-Base interactions energy: -262.722 where: short stacking energy: -115.376 Base-Backbone interact. energy: -0.219 local terms energy: -127.045300 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -383.577675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.577675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.832269 (E_RNA) where: Base-Base interactions energy: -261.228 where: short stacking energy: -116.574 Base-Backbone interact. energy: -0.013 local terms energy: -122.591049 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -36.182 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: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -375.964865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.964865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.096323 (E_RNA) where: Base-Base interactions energy: -253.063 where: short stacking energy: -113.280 Base-Backbone interact. energy: -0.244 local terms energy: -122.789978 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -31.836 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: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -376.390270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.390270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.650001 (E_RNA) where: Base-Base interactions energy: -259.706 where: short stacking energy: -117.340 Base-Backbone interact. energy: -0.104 local terms energy: -116.839890 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -361.716407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.716407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.760071 (E_RNA) where: Base-Base interactions energy: -248.860 where: short stacking energy: -112.238 Base-Backbone interact. energy: -0.241 local terms energy: -112.659157 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -33.660 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -369.791366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.791366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.947970 (E_RNA) where: Base-Base interactions energy: -250.105 where: short stacking energy: -118.890 Base-Backbone interact. energy: -0.602 local terms energy: -119.241016 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -38.261 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: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -356.203430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.203430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.246308 (E_RNA) where: Base-Base interactions energy: -244.464 where: short stacking energy: -107.076 Base-Backbone interact. energy: -0.121 local terms energy: -111.660962 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -343.596005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.596005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.702077 (E_RNA) where: Base-Base interactions energy: -232.233 where: short stacking energy: -103.759 Base-Backbone interact. energy: 0.407 local terms energy: -112.875908 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -339.242809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.242809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.977985 (E_RNA) where: Base-Base interactions energy: -226.875 where: short stacking energy: -98.216 Base-Backbone interact. energy: -0.333 local terms energy: -112.769953 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -28.967 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -289.459321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.459321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.292242 (E_RNA) where: Base-Base interactions energy: -201.354 where: short stacking energy: -88.205 Base-Backbone interact. energy: -0.241 local terms energy: -88.697168 where: bonds (distance) C4'-P energy: -11.469 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -24.983 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -392.128849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.128849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.225756 (E_RNA) where: Base-Base interactions energy: -260.411 where: short stacking energy: -116.574 Base-Backbone interact. energy: -0.027 local terms energy: -131.788355 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -37.105 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: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -387.519601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.519601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.667621 (E_RNA) where: Base-Base interactions energy: -259.495 where: short stacking energy: -116.752 Base-Backbone interact. energy: -0.009 local terms energy: -128.164064 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -35.829 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -385.108421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.108421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.369249 (E_RNA) where: Base-Base interactions energy: -259.562 where: short stacking energy: -115.099 Base-Backbone interact. energy: -0.261 local terms energy: -125.546450 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -33.730 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -367.948479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.948479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.194736 (E_RNA) where: Base-Base interactions energy: -256.775 where: short stacking energy: -112.544 Base-Backbone interact. energy: -0.661 local terms energy: -110.758670 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -36.378 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: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -367.735648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.735648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.970022 (E_RNA) where: Base-Base interactions energy: -246.315 where: short stacking energy: -110.440 Base-Backbone interact. energy: -0.004 local terms energy: -121.650625 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -37.139 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: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -351.677224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.677224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.829848 (E_RNA) where: Base-Base interactions energy: -245.702 where: short stacking energy: -108.814 Base-Backbone interact. energy: -0.589 local terms energy: -105.539416 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -31.531 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -342.831716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.831716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.022094 (E_RNA) where: Base-Base interactions energy: -238.097 where: short stacking energy: -104.105 Base-Backbone interact. energy: -0.041 local terms energy: -104.884564 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -10.082 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -32.857 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -334.578616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.578616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.726927 (E_RNA) where: Base-Base interactions energy: -228.434 where: short stacking energy: -93.090 Base-Backbone interact. energy: 0.005 local terms energy: -106.298610 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -24.026 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: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -324.919510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.919510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.193754 (E_RNA) where: Base-Base interactions energy: -224.212 where: short stacking energy: -87.739 Base-Backbone interact. energy: -0.031 local terms energy: -100.950483 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -28.855 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -325.892417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.892417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.567696 (E_RNA) where: Base-Base interactions energy: -220.647 where: short stacking energy: -91.038 Base-Backbone interact. energy: -0.321 local terms energy: -105.599422 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -29.844 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -378.115407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.115407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.173566 (E_RNA) where: Base-Base interactions energy: -250.846 where: short stacking energy: -118.960 Base-Backbone interact. energy: -0.063 local terms energy: -127.264456 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -35.800 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: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -377.108188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.108188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.392486 (E_RNA) where: Base-Base interactions energy: -260.360 where: short stacking energy: -113.304 Base-Backbone interact. energy: -0.425 local terms energy: -116.607741 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -33.586 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -386.907526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.907526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.944647 (E_RNA) where: Base-Base interactions energy: -266.037 where: short stacking energy: -125.183 Base-Backbone interact. energy: -0.001 local terms energy: -120.907406 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -34.379 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: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -370.330260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.330260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.513731 (E_RNA) where: Base-Base interactions energy: -250.098 where: short stacking energy: -106.331 Base-Backbone interact. energy: -0.083 local terms energy: -120.333021 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -35.214 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: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -353.889873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.889873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.077119 (E_RNA) where: Base-Base interactions energy: -239.524 where: short stacking energy: -101.329 Base-Backbone interact. energy: -0.286 local terms energy: -114.266755 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -30.703 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: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -368.838560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.838560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.199505 (E_RNA) where: Base-Base interactions energy: -251.247 where: short stacking energy: -105.775 Base-Backbone interact. energy: -0.029 local terms energy: -117.923477 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -32.524 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: 461 Temperature: 1.200000 Total energy: -349.498825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.498825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.594490 (E_RNA) where: Base-Base interactions energy: -250.715 where: short stacking energy: -107.552 Base-Backbone interact. energy: -0.161 local terms energy: -98.719412 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -30.012 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -341.542108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.542108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.805829 (E_RNA) where: Base-Base interactions energy: -239.340 where: short stacking energy: -99.191 Base-Backbone interact. energy: -0.010 local terms energy: -102.455363 where: bonds (distance) C4'-P energy: -11.213 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -35.191 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: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -326.353803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.353803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.444753 (E_RNA) where: Base-Base interactions energy: -222.829 where: short stacking energy: -95.667 Base-Backbone interact. energy: -0.464 local terms energy: -103.151705 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -27.975 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: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -329.757822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.757822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.819050 (E_RNA) where: Base-Base interactions energy: -234.312 where: short stacking energy: -109.229 Base-Backbone interact. energy: -0.844 local terms energy: -94.662118 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -11.863 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -33.632 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -388.124818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.124818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.131604 (E_RNA) where: Base-Base interactions energy: -262.282 where: short stacking energy: -121.377 Base-Backbone interact. energy: -0.095 local terms energy: -125.755112 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -379.003733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.003733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.210683 (E_RNA) where: Base-Base interactions energy: -250.133 where: short stacking energy: -110.361 Base-Backbone interact. energy: -1.432 local terms energy: -127.645824 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -36.392 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: 462 Temperature: 1.000000 Total energy: -385.268821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.268821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.330208 (E_RNA) where: Base-Base interactions energy: -261.089 where: short stacking energy: -116.978 Base-Backbone interact. energy: -0.022 local terms energy: -124.219014 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -368.985608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.985608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.293937 (E_RNA) where: Base-Base interactions energy: -242.176 where: short stacking energy: -103.720 Base-Backbone interact. energy: -0.945 local terms energy: -126.173174 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -34.170 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: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -368.940260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.940260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.068265 (E_RNA) where: Base-Base interactions energy: -252.322 where: short stacking energy: -107.979 Base-Backbone interact. energy: -0.243 local terms energy: -116.502568 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -33.904 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: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -347.570958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.570958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.927852 (E_RNA) where: Base-Base interactions energy: -230.752 where: short stacking energy: -101.971 Base-Backbone interact. energy: -0.329 local terms energy: -116.846202 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -31.856 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -334.508533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.508533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.615660 (E_RNA) where: Base-Base interactions energy: -227.898 where: short stacking energy: -96.900 Base-Backbone interact. energy: 0.899 local terms energy: -107.616066 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -28.218 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: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -343.596818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.596818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.964314 (E_RNA) where: Base-Base interactions energy: -245.718 where: short stacking energy: -105.065 Base-Backbone interact. energy: -0.071 local terms energy: -98.174383 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -11.334 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -29.817 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -336.447393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.447393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.881329 (E_RNA) where: Base-Base interactions energy: -226.679 where: short stacking energy: -102.362 Base-Backbone interact. energy: -0.075 local terms energy: -110.127720 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -32.318 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: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -321.101448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.101448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.683449 (E_RNA) where: Base-Base interactions energy: -229.863 where: short stacking energy: -94.715 Base-Backbone interact. energy: -0.350 local terms energy: -91.470044 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -12.978 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -30.540 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: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -403.886081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.886081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.000565 (E_RNA) where: Base-Base interactions energy: -272.861 where: short stacking energy: -125.045 Base-Backbone interact. energy: -0.023 local terms energy: -131.115833 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -39.256 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: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -391.725453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.725453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.821937 (E_RNA) where: Base-Base interactions energy: -263.691 where: short stacking energy: -117.977 Base-Backbone interact. energy: -0.277 local terms energy: -127.853630 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -377.576157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.576157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.909096 (E_RNA) where: Base-Base interactions energy: -251.259 where: short stacking energy: -111.585 Base-Backbone interact. energy: -0.035 local terms energy: -126.614600 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -363.818294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.818294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.018209 (E_RNA) where: Base-Base interactions energy: -243.985 where: short stacking energy: -114.933 Base-Backbone interact. energy: -0.786 local terms energy: -119.247255 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -32.661 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: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -348.199167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.199167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.387700 (E_RNA) where: Base-Base interactions energy: -236.562 where: short stacking energy: -94.886 Base-Backbone interact. energy: -0.015 local terms energy: -111.810376 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -27.731 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -354.279013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.279013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.663873 (E_RNA) where: Base-Base interactions energy: -238.633 where: short stacking energy: -106.483 Base-Backbone interact. energy: -0.091 local terms energy: -115.940025 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -35.125 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -351.720134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.720134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.836480 (E_RNA) where: Base-Base interactions energy: -239.778 where: short stacking energy: -102.321 Base-Backbone interact. energy: -1.438 local terms energy: -110.620744 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -30.727 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: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -351.306085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.306085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.373692 (E_RNA) where: Base-Base interactions energy: -242.147 where: short stacking energy: -101.636 Base-Backbone interact. energy: -0.248 local terms energy: -108.978640 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -30.370 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: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -333.138081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.138081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.746904 (E_RNA) where: Base-Base interactions energy: -216.886 where: short stacking energy: -97.671 Base-Backbone interact. energy: -0.276 local terms energy: -116.585126 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -28.727 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -311.844832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.844832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.235070 (E_RNA) where: Base-Base interactions energy: -212.397 where: short stacking energy: -92.806 Base-Backbone interact. energy: -0.965 local terms energy: -98.872519 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -24.764 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -390.769573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.769573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.023759 (E_RNA) where: Base-Base interactions energy: -267.980 where: short stacking energy: -117.463 Base-Backbone interact. energy: -0.001 local terms energy: -123.043278 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -382.252331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.252331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.375184 (E_RNA) where: Base-Base interactions energy: -258.447 where: short stacking energy: -114.796 Base-Backbone interact. energy: 0.361 local terms energy: -124.288428 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -32.307 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -365.506551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.506551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.656560 (E_RNA) where: Base-Base interactions energy: -256.142 where: short stacking energy: -113.055 Base-Backbone interact. energy: -0.034 local terms energy: -109.480751 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -388.438115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.438115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.607204 (E_RNA) where: Base-Base interactions energy: -257.554 where: short stacking energy: -112.523 Base-Backbone interact. energy: -0.001 local terms energy: -131.051703 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -360.002137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.002137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.123965 (E_RNA) where: Base-Base interactions energy: -248.324 where: short stacking energy: -113.616 Base-Backbone interact. energy: -0.289 local terms energy: -111.510985 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -31.224 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -364.182475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.182475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.335061 (E_RNA) where: Base-Base interactions energy: -245.261 where: short stacking energy: -105.889 Base-Backbone interact. energy: -1.519 local terms energy: -117.555551 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -32.803 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: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -356.485664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.485664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.512178 (E_RNA) where: Base-Base interactions energy: -250.621 where: short stacking energy: -119.470 Base-Backbone interact. energy: -0.020 local terms energy: -105.871414 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -8.929 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -347.160517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.160517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.291225 (E_RNA) where: Base-Base interactions energy: -245.799 where: short stacking energy: -103.297 Base-Backbone interact. energy: -0.001 local terms energy: -101.490338 where: bonds (distance) C4'-P energy: -11.281 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -34.110 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: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -327.857217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.857217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.050015 (E_RNA) where: Base-Base interactions energy: -226.990 where: short stacking energy: -89.024 Base-Backbone interact. energy: -0.012 local terms energy: -101.047511 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -28.358 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -316.866643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.866643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.394090 (E_RNA) where: Base-Base interactions energy: -219.525 where: short stacking energy: -85.113 Base-Backbone interact. energy: -0.207 local terms energy: -97.661750 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -26.101 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -400.215991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.215991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.295345 (E_RNA) where: Base-Base interactions energy: -269.523 where: short stacking energy: -123.084 Base-Backbone interact. energy: -0.751 local terms energy: -130.021455 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -40.012 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: 465 Temperature: 0.950000 Total energy: -368.963223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.963223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.141305 (E_RNA) where: Base-Base interactions energy: -256.743 where: short stacking energy: -109.121 Base-Backbone interact. energy: -0.110 local terms energy: -112.287688 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -29.145 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -381.384561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.384561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.554050 (E_RNA) where: Base-Base interactions energy: -265.945 where: short stacking energy: -122.585 Base-Backbone interact. energy: -0.056 local terms energy: -115.552950 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -369.460457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.460457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.688731 (E_RNA) where: Base-Base interactions energy: -256.010 where: short stacking energy: -110.327 Base-Backbone interact. energy: -0.459 local terms energy: -113.219338 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -33.922 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: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -360.870671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.870671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.028671 (E_RNA) where: Base-Base interactions energy: -243.765 where: short stacking energy: -110.190 Base-Backbone interact. energy: 0.101 local terms energy: -117.365016 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -362.404285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.404285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.858259 (E_RNA) where: Base-Base interactions energy: -244.400 where: short stacking energy: -105.349 Base-Backbone interact. energy: -0.032 local terms energy: -118.425799 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -32.764 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -354.367544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.367544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.844154 (E_RNA) where: Base-Base interactions energy: -251.010 where: short stacking energy: -107.285 Base-Backbone interact. energy: -0.044 local terms energy: -103.790630 where: bonds (distance) C4'-P energy: -11.235 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -348.653492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.653492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.763136 (E_RNA) where: Base-Base interactions energy: -239.166 where: short stacking energy: -105.173 Base-Backbone interact. energy: -0.051 local terms energy: -109.546410 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -8.222 tors. eta vs tors. theta energy: -33.187 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: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -336.022541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.022541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.599011 (E_RNA) where: Base-Base interactions energy: -234.072 where: short stacking energy: -101.084 Base-Backbone interact. energy: -0.156 local terms energy: -102.371428 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -31.292 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: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -308.208881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.208881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.391480 (E_RNA) where: Base-Base interactions energy: -214.290 where: short stacking energy: -83.415 Base-Backbone interact. energy: 2.128 local terms energy: -96.229071 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -25.023 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: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -388.065470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.065470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.097305 (E_RNA) where: Base-Base interactions energy: -253.963 where: short stacking energy: -113.859 Base-Backbone interact. energy: -0.024 local terms energy: -134.110634 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -366.737255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.737255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.918773 (E_RNA) where: Base-Base interactions energy: -249.589 where: short stacking energy: -111.429 Base-Backbone interact. energy: -0.089 local terms energy: -117.240774 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -30.447 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -384.573782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.573782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.744923 (E_RNA) where: Base-Base interactions energy: -266.376 where: short stacking energy: -117.057 Base-Backbone interact. energy: -0.382 local terms energy: -117.987179 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -371.512402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.512402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.649132 (E_RNA) where: Base-Base interactions energy: -252.515 where: short stacking energy: -108.675 Base-Backbone interact. energy: -0.394 local terms energy: -118.739819 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -347.683951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.683951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.054621 (E_RNA) where: Base-Base interactions energy: -244.035 where: short stacking energy: -106.310 Base-Backbone interact. energy: -0.044 local terms energy: -103.975503 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -32.880 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: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -366.388198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.388198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.850769 (E_RNA) where: Base-Base interactions energy: -255.537 where: short stacking energy: -114.740 Base-Backbone interact. energy: -0.000 local terms energy: -111.313447 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -354.054844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.054844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.309893 (E_RNA) where: Base-Base interactions energy: -239.265 where: short stacking energy: -100.119 Base-Backbone interact. energy: -0.244 local terms energy: -114.801334 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -35.362 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: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -355.115093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.115093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.121210 (E_RNA) where: Base-Base interactions energy: -240.955 where: short stacking energy: -105.901 Base-Backbone interact. energy: -0.005 local terms energy: -114.161655 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -29.476 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -322.995876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.995876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.464138 (E_RNA) where: Base-Base interactions energy: -228.313 where: short stacking energy: -103.032 Base-Backbone interact. energy: -0.045 local terms energy: -95.105578 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -34.246 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: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -316.972782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.972782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.192176 (E_RNA) where: Base-Base interactions energy: -215.324 where: short stacking energy: -99.879 Base-Backbone interact. energy: -0.848 local terms energy: -101.020142 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -30.611 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -384.467688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.467688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.530440 (E_RNA) where: Base-Base interactions energy: -260.943 where: short stacking energy: -115.233 Base-Backbone interact. energy: -0.074 local terms energy: -123.513556 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -34.305 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -387.747033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.747033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.878045 (E_RNA) where: Base-Base interactions energy: -265.923 where: short stacking energy: -127.040 Base-Backbone interact. energy: -0.968 local terms energy: -120.987456 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -379.297267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.297267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.553095 (E_RNA) where: Base-Base interactions energy: -256.450 where: short stacking energy: -114.916 Base-Backbone interact. energy: -0.655 local terms energy: -122.448882 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -36.360 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: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -378.462295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.462295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.586820 (E_RNA) where: Base-Base interactions energy: -259.806 where: short stacking energy: -112.269 Base-Backbone interact. energy: -2.200 local terms energy: -116.580721 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -37.043 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: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -362.532550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.532550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.023895 (E_RNA) where: Base-Base interactions energy: -251.859 where: short stacking energy: -109.752 Base-Backbone interact. energy: -0.211 local terms energy: -110.953604 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -33.984 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -367.127697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.127697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.200126 (E_RNA) where: Base-Base interactions energy: -254.640 where: short stacking energy: -117.560 Base-Backbone interact. energy: -0.072 local terms energy: -112.488005 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -349.824191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.824191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.926079 (E_RNA) where: Base-Base interactions energy: -236.457 where: short stacking energy: -106.872 Base-Backbone interact. energy: -0.257 local terms energy: -113.211619 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -32.491 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: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -338.873584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.873584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.178821 (E_RNA) where: Base-Base interactions energy: -229.814 where: short stacking energy: -99.629 Base-Backbone interact. energy: -0.023 local terms energy: -109.341866 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -306.331729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.331729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.081189 (E_RNA) where: Base-Base interactions energy: -205.752 where: short stacking energy: -86.572 Base-Backbone interact. energy: -1.039 local terms energy: -100.290152 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -15.728 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: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -323.948554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.948554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.183089 (E_RNA) where: Base-Base interactions energy: -229.703 where: short stacking energy: -103.642 Base-Backbone interact. energy: -0.740 local terms energy: -93.740369 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -13.516 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -29.158 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: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -388.311521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.311521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.666856 (E_RNA) where: Base-Base interactions energy: -252.842 where: short stacking energy: -114.321 Base-Backbone interact. energy: -0.487 local terms energy: -135.338676 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -383.559780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.559780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.766637 (E_RNA) where: Base-Base interactions energy: -263.538 where: short stacking energy: -120.415 Base-Backbone interact. energy: -1.036 local terms energy: -119.193301 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -385.850212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.850212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.909252 (E_RNA) where: Base-Base interactions energy: -263.131 where: short stacking energy: -117.991 Base-Backbone interact. energy: -0.016 local terms energy: -122.762054 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -356.267424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.267424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.473415 (E_RNA) where: Base-Base interactions energy: -249.103 where: short stacking energy: -105.099 Base-Backbone interact. energy: -0.205 local terms energy: -107.164971 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -29.931 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -357.024062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.024062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.233507 (E_RNA) where: Base-Base interactions energy: -240.298 where: short stacking energy: -101.321 Base-Backbone interact. energy: -0.158 local terms energy: -116.777650 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -31.565 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: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -355.369089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.369089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.819535 (E_RNA) where: Base-Base interactions energy: -236.623 where: short stacking energy: -113.324 Base-Backbone interact. energy: -0.017 local terms energy: -119.179237 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -343.333487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.333487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.588645 (E_RNA) where: Base-Base interactions energy: -239.497 where: short stacking energy: -113.868 Base-Backbone interact. energy: -0.013 local terms energy: -104.078799 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -33.487 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: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -341.310270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.310270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.541512 (E_RNA) where: Base-Base interactions energy: -237.698 where: short stacking energy: -100.078 Base-Backbone interact. energy: -0.400 local terms energy: -103.443206 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -30.856 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: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -310.605973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.605973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.359364 (E_RNA) where: Base-Base interactions energy: -213.996 where: short stacking energy: -89.332 Base-Backbone interact. energy: -0.281 local terms energy: -97.081470 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -10.835 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -28.793 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -312.490273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.490273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.792912 (E_RNA) where: Base-Base interactions energy: -221.634 where: short stacking energy: -89.433 Base-Backbone interact. energy: -0.875 local terms energy: -90.283816 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -24.347 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: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -390.093560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.093560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.321327 (E_RNA) where: Base-Base interactions energy: -258.471 where: short stacking energy: -123.034 Base-Backbone interact. energy: 0.243 local terms energy: -132.093516 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -37.161 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: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -397.008730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.008730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.066407 (E_RNA) where: Base-Base interactions energy: -269.746 where: short stacking energy: -122.547 Base-Backbone interact. energy: -0.076 local terms energy: -127.244464 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -37.684 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: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -376.139240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.139240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.344571 (E_RNA) where: Base-Base interactions energy: -262.305 where: short stacking energy: -112.108 Base-Backbone interact. energy: -0.923 local terms energy: -113.116375 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -361.663445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.663445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.388152 (E_RNA) where: Base-Base interactions energy: -239.237 where: short stacking energy: -106.171 Base-Backbone interact. energy: -0.269 local terms energy: -122.882188 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -31.991 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: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -370.902794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.902794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.182705 (E_RNA) where: Base-Base interactions energy: -250.051 where: short stacking energy: -117.379 Base-Backbone interact. energy: -0.224 local terms energy: -120.906992 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -35.753 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -356.449452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.449452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.757926 (E_RNA) where: Base-Base interactions energy: -240.582 where: short stacking energy: -105.122 Base-Backbone interact. energy: 0.807 local terms energy: -116.982833 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -34.046 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -354.017572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.017572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.065820 (E_RNA) where: Base-Base interactions energy: -247.643 where: short stacking energy: -106.015 Base-Backbone interact. energy: 0.289 local terms energy: -106.712106 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -32.145 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -337.662106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.662106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.148177 (E_RNA) where: Base-Base interactions energy: -227.042 where: short stacking energy: -105.505 Base-Backbone interact. energy: -0.625 local terms energy: -110.480605 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -33.599 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: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -317.199112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.199112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.360180 (E_RNA) where: Base-Base interactions energy: -221.296 where: short stacking energy: -87.540 Base-Backbone interact. energy: -0.283 local terms energy: -95.781455 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -26.408 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: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -309.034067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.034067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.742155 (E_RNA) where: Base-Base interactions energy: -207.941 where: short stacking energy: -90.054 Base-Backbone interact. energy: -0.191 local terms energy: -101.610096 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -28.928 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: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -403.971836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.971836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.124577 (E_RNA) where: Base-Base interactions energy: -265.641 where: short stacking energy: -119.041 Base-Backbone interact. energy: -0.711 local terms energy: -137.772574 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -39.342 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: 470 Temperature: 0.950000 Total energy: -389.526428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.526428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.691034 (E_RNA) where: Base-Base interactions energy: -261.596 where: short stacking energy: -113.422 Base-Backbone interact. energy: -0.007 local terms energy: -128.087749 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -375.955455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.955455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.982272 (E_RNA) where: Base-Base interactions energy: -254.186 where: short stacking energy: -109.853 Base-Backbone interact. energy: -0.220 local terms energy: -121.575370 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -375.768620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.768620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.940201 (E_RNA) where: Base-Base interactions energy: -248.876 where: short stacking energy: -109.566 Base-Backbone interact. energy: -0.046 local terms energy: -127.018659 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -38.771 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: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -361.968317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.968317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.323065 (E_RNA) where: Base-Base interactions energy: -249.835 where: short stacking energy: -109.711 Base-Backbone interact. energy: -0.004 local terms energy: -112.484433 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -346.774565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.774565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.243282 (E_RNA) where: Base-Base interactions energy: -239.272 where: short stacking energy: -105.978 Base-Backbone interact. energy: -0.087 local terms energy: -107.884121 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -31.182 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -341.729473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.729473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.547346 (E_RNA) where: Base-Base interactions energy: -224.552 where: short stacking energy: -93.932 Base-Backbone interact. energy: -0.001 local terms energy: -117.994719 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -33.389 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -351.630748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.630748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.779081 (E_RNA) where: Base-Base interactions energy: -229.694 where: short stacking energy: -98.111 Base-Backbone interact. energy: -0.291 local terms energy: -121.794285 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -31.847 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: 470 Temperature: 1.300000 Total energy: -334.375280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.375280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.174940 (E_RNA) where: Base-Base interactions energy: -229.457 where: short stacking energy: -105.377 Base-Backbone interact. energy: -0.088 local terms energy: -105.629339 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -33.100 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: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -317.906576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.906576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.037644 (E_RNA) where: Base-Base interactions energy: -211.163 where: short stacking energy: -91.561 Base-Backbone interact. energy: -0.037 local terms energy: -106.837692 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -31.477 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -398.538717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.538717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.831173 (E_RNA) where: Base-Base interactions energy: -269.206 where: short stacking energy: -124.883 Base-Backbone interact. energy: -0.001 local terms energy: -129.624013 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -391.098391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.098391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.127151 (E_RNA) where: Base-Base interactions energy: -263.463 where: short stacking energy: -119.983 Base-Backbone interact. energy: -0.577 local terms energy: -127.087239 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -37.445 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -374.009758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.009758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.161102 (E_RNA) where: Base-Base interactions energy: -250.721 where: short stacking energy: -110.814 Base-Backbone interact. energy: -0.106 local terms energy: -123.334075 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -373.312462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.312462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.418167 (E_RNA) where: Base-Base interactions energy: -252.110 where: short stacking energy: -110.830 Base-Backbone interact. energy: -0.047 local terms energy: -121.261236 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -359.439218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.439218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.912126 (E_RNA) where: Base-Base interactions energy: -242.755 where: short stacking energy: -115.073 Base-Backbone interact. energy: -0.423 local terms energy: -116.733466 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -32.249 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -329.459869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.459869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.196501 (E_RNA) where: Base-Base interactions energy: -214.883 where: short stacking energy: -93.635 Base-Backbone interact. energy: -0.596 local terms energy: -114.717652 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -27.809 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -348.828108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.828108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.860604 (E_RNA) where: Base-Base interactions energy: -233.239 where: short stacking energy: -107.491 Base-Backbone interact. energy: -0.335 local terms energy: -115.286724 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -35.922 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: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -358.371079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.371079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.637638 (E_RNA) where: Base-Base interactions energy: -245.424 where: short stacking energy: -108.376 Base-Backbone interact. energy: -0.095 local terms energy: -113.118789 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -339.098238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.098238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.453289 (E_RNA) where: Base-Base interactions energy: -232.085 where: short stacking energy: -102.189 Base-Backbone interact. energy: -0.037 local terms energy: -107.330666 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -30.479 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -325.994287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.994287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.236104 (E_RNA) where: Base-Base interactions energy: -226.248 where: short stacking energy: -95.347 Base-Backbone interact. energy: -0.339 local terms energy: -99.648812 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -26.686 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: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -382.455003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.455003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.573328 (E_RNA) where: Base-Base interactions energy: -257.573 where: short stacking energy: -118.516 Base-Backbone interact. energy: -0.004 local terms energy: -124.996149 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -374.632977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.632977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.732181 (E_RNA) where: Base-Base interactions energy: -250.410 where: short stacking energy: -118.967 Base-Backbone interact. energy: -0.003 local terms energy: -124.318696 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -32.651 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: 472 Temperature: 1.000000 Total energy: -372.605560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.605560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.835984 (E_RNA) where: Base-Base interactions energy: -252.499 where: short stacking energy: -112.718 Base-Backbone interact. energy: -0.128 local terms energy: -120.209153 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -31.656 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -361.415289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.415289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.680709 (E_RNA) where: Base-Base interactions energy: -241.495 where: short stacking energy: -112.153 Base-Backbone interact. energy: -0.001 local terms energy: -120.183964 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -31.852 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: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -364.539167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.539167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.620712 (E_RNA) where: Base-Base interactions energy: -254.854 where: short stacking energy: -109.653 Base-Backbone interact. energy: -0.182 local terms energy: -109.584443 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -34.053 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: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -341.825628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.825628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.340587 (E_RNA) where: Base-Base interactions energy: -227.850 where: short stacking energy: -101.363 Base-Backbone interact. energy: -0.663 local terms energy: -113.827546 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -28.525 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: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -346.827481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.827481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.981299 (E_RNA) where: Base-Base interactions energy: -234.974 where: short stacking energy: -109.741 Base-Backbone interact. energy: -0.196 local terms energy: -111.810752 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -33.944 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -334.598038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.598038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.652463 (E_RNA) where: Base-Base interactions energy: -232.148 where: short stacking energy: -95.623 Base-Backbone interact. energy: 0.531 local terms energy: -103.034836 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -28.933 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -326.552100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.552100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.092982 (E_RNA) where: Base-Base interactions energy: -225.268 where: short stacking energy: -98.317 Base-Backbone interact. energy: -1.017 local terms energy: -100.808075 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -32.488 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -325.500416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.500416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.642775 (E_RNA) where: Base-Base interactions energy: -217.381 where: short stacking energy: -100.884 Base-Backbone interact. energy: -0.688 local terms energy: -107.573407 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -30.963 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: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -387.209861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.209861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.586468 (E_RNA) where: Base-Base interactions energy: -263.732 where: short stacking energy: -124.024 Base-Backbone interact. energy: -0.012 local terms energy: -123.842743 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -37.497 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: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -385.802685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.802685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.973798 (E_RNA) where: Base-Base interactions energy: -264.292 where: short stacking energy: -121.230 Base-Backbone interact. energy: -0.389 local terms energy: -121.292803 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -372.664730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.664730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.702270 (E_RNA) where: Base-Base interactions energy: -243.616 where: short stacking energy: -109.851 Base-Backbone interact. energy: -0.456 local terms energy: -128.630477 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -34.248 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: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -361.531511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.531511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.850637 (E_RNA) where: Base-Base interactions energy: -247.983 where: short stacking energy: -108.974 Base-Backbone interact. energy: -0.007 local terms energy: -113.859986 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -32.803 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -364.278360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.278360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.600181 (E_RNA) where: Base-Base interactions energy: -252.831 where: short stacking energy: -114.498 Base-Backbone interact. energy: -0.052 local terms energy: -111.717385 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -357.194944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.194944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.524386 (E_RNA) where: Base-Base interactions energy: -245.675 where: short stacking energy: -108.512 Base-Backbone interact. energy: -0.074 local terms energy: -111.775097 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -30.286 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -349.460057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.460057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.738395 (E_RNA) where: Base-Base interactions energy: -232.467 where: short stacking energy: -98.899 Base-Backbone interact. energy: -0.682 local terms energy: -116.588605 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -32.211 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: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -338.738036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.738036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.111746 (E_RNA) where: Base-Base interactions energy: -233.754 where: short stacking energy: -106.973 Base-Backbone interact. energy: -0.052 local terms energy: -105.306430 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -31.375 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: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -329.095565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.095565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.122632 (E_RNA) where: Base-Base interactions energy: -234.305 where: short stacking energy: -100.344 Base-Backbone interact. energy: -0.217 local terms energy: -94.600185 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -29.789 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -322.907018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.907018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.203259 (E_RNA) where: Base-Base interactions energy: -215.323 where: short stacking energy: -88.259 Base-Backbone interact. energy: -0.010 local terms energy: -107.870391 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -30.131 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -384.609170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.609170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.732402 (E_RNA) where: Base-Base interactions energy: -258.059 where: short stacking energy: -120.454 Base-Backbone interact. energy: -0.547 local terms energy: -126.125674 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -35.825 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -389.332153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.332153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.774074 (E_RNA) where: Base-Base interactions energy: -268.909 where: short stacking energy: -120.609 Base-Backbone interact. energy: 0.440 local terms energy: -121.305650 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -34.965 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: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -381.402631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.402631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.661488 (E_RNA) where: Base-Base interactions energy: -262.002 where: short stacking energy: -117.729 Base-Backbone interact. energy: -0.299 local terms energy: -119.360230 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -35.154 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: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -368.513080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.513080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.775239 (E_RNA) where: Base-Base interactions energy: -252.131 where: short stacking energy: -102.341 Base-Backbone interact. energy: -0.240 local terms energy: -116.404050 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -36.484 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: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -362.035026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.035026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.334844 (E_RNA) where: Base-Base interactions energy: -248.930 where: short stacking energy: -107.541 Base-Backbone interact. energy: -0.044 local terms energy: -113.360457 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -31.410 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: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -347.596487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.596487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.054877 (E_RNA) where: Base-Base interactions energy: -230.837 where: short stacking energy: -107.262 Base-Backbone interact. energy: -0.003 local terms energy: -117.215199 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -30.753 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: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -345.096868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.096868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.446343 (E_RNA) where: Base-Base interactions energy: -238.341 where: short stacking energy: -107.361 Base-Backbone interact. energy: -0.819 local terms energy: -106.286485 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -32.747 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -339.396284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.396284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.976042 (E_RNA) where: Base-Base interactions energy: -224.825 where: short stacking energy: -109.655 Base-Backbone interact. energy: -0.143 local terms energy: -115.007281 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -320.725475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.725475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.157156 (E_RNA) where: Base-Base interactions energy: -220.039 where: short stacking energy: -88.779 Base-Backbone interact. energy: -0.907 local terms energy: -100.211805 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -28.981 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -319.832701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.832701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.323963 (E_RNA) where: Base-Base interactions energy: -218.123 where: short stacking energy: -94.584 Base-Backbone interact. energy: -0.102 local terms energy: -102.099560 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -29.641 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: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -387.975615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.975615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.071578 (E_RNA) where: Base-Base interactions energy: -266.025 where: short stacking energy: -116.375 Base-Backbone interact. energy: -0.012 local terms energy: -122.034763 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -36.141 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: 475 Temperature: 0.950000 Total energy: -393.192287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.192287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.441234 (E_RNA) where: Base-Base interactions energy: -269.503 where: short stacking energy: -118.641 Base-Backbone interact. energy: -0.488 local terms energy: -123.449826 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -33.507 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: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -373.627056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.627056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.764278 (E_RNA) where: Base-Base interactions energy: -250.577 where: short stacking energy: -113.570 Base-Backbone interact. energy: -0.680 local terms energy: -122.507008 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -32.258 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -370.722525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.722525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.868116 (E_RNA) where: Base-Base interactions energy: -256.353 where: short stacking energy: -116.346 Base-Backbone interact. energy: -0.417 local terms energy: -114.098739 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -37.453 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: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -365.654081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.654081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.766965 (E_RNA) where: Base-Base interactions energy: -246.556 where: short stacking energy: -102.679 Base-Backbone interact. energy: -0.359 local terms energy: -118.851920 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -34.251 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -349.628553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.628553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.847925 (E_RNA) where: Base-Base interactions energy: -241.505 where: short stacking energy: -109.081 Base-Backbone interact. energy: -0.428 local terms energy: -107.915405 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -32.149 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -349.036316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.036316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.135116 (E_RNA) where: Base-Base interactions energy: -238.451 where: short stacking energy: -108.193 Base-Backbone interact. energy: -0.069 local terms energy: -110.615216 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -31.107 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -338.801001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.801001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.194624 (E_RNA) where: Base-Base interactions energy: -239.702 where: short stacking energy: -101.069 Base-Backbone interact. energy: -0.132 local terms energy: -99.360024 where: bonds (distance) C4'-P energy: -12.066 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -31.686 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: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -296.238225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.238225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.895106 (E_RNA) where: Base-Base interactions energy: -200.791 where: short stacking energy: -83.526 Base-Backbone interact. energy: 1.022 local terms energy: -99.126116 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -21.997 Dist. restrs. and SS energy: 2.657 (S_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: 475 Temperature: 1.350000 Total energy: -303.465962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.465962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.897980 (E_RNA) where: Base-Base interactions energy: -216.052 where: short stacking energy: -91.523 Base-Backbone interact. energy: 0.394 local terms energy: -88.239537 where: bonds (distance) C4'-P energy: -11.637 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -27.035 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: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -396.608998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.608998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.711162 (E_RNA) where: Base-Base interactions energy: -274.089 where: short stacking energy: -117.380 Base-Backbone interact. energy: -0.001 local terms energy: -122.620524 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -35.157 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -398.981756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.981756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.006464 (E_RNA) where: Base-Base interactions energy: -272.078 where: short stacking energy: -121.197 Base-Backbone interact. energy: 1.081 local terms energy: -128.009005 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -36.174 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: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -372.009852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.009852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.072385 (E_RNA) where: Base-Base interactions energy: -263.209 where: short stacking energy: -117.630 Base-Backbone interact. energy: -0.009 local terms energy: -108.854568 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -364.401737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.401737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.577913 (E_RNA) where: Base-Base interactions energy: -243.941 where: short stacking energy: -108.360 Base-Backbone interact. energy: -1.405 local terms energy: -119.232294 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -375.682067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.682067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.760559 (E_RNA) where: Base-Base interactions energy: -261.708 where: short stacking energy: -117.495 Base-Backbone interact. energy: -0.010 local terms energy: -114.042239 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -34.972 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: 476 Temperature: 1.150000 Total energy: -353.688673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.688673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.030378 (E_RNA) where: Base-Base interactions energy: -244.394 where: short stacking energy: -93.599 Base-Backbone interact. energy: -0.228 local terms energy: -109.408357 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -351.642343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.642343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.840837 (E_RNA) where: Base-Base interactions energy: -243.357 where: short stacking energy: -104.055 Base-Backbone interact. energy: -0.022 local terms energy: -108.461421 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -30.736 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: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -343.442422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.442422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.777163 (E_RNA) where: Base-Base interactions energy: -232.540 where: short stacking energy: -99.275 Base-Backbone interact. energy: -0.010 local terms energy: -111.227790 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -30.746 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -330.991291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.991291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.566133 (E_RNA) where: Base-Base interactions energy: -223.887 where: short stacking energy: -97.499 Base-Backbone interact. energy: -0.645 local terms energy: -107.034950 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -306.242400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.242400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.616214 (E_RNA) where: Base-Base interactions energy: -207.570 where: short stacking energy: -86.534 Base-Backbone interact. energy: 0.661 local terms energy: -99.707039 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -23.232 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -401.615390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.615390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.858053 (E_RNA) where: Base-Base interactions energy: -279.512 where: short stacking energy: -126.605 Base-Backbone interact. energy: -0.309 local terms energy: -122.036616 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -378.194760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.194760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.268317 (E_RNA) where: Base-Base interactions energy: -257.823 where: short stacking energy: -115.230 Base-Backbone interact. energy: -0.003 local terms energy: -120.442778 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -33.661 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -375.794601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.794601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.215693 (E_RNA) where: Base-Base interactions energy: -253.297 where: short stacking energy: -120.779 Base-Backbone interact. energy: -0.006 local terms energy: -122.912358 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -35.603 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: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -378.448550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.448550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.580257 (E_RNA) where: Base-Base interactions energy: -256.937 where: short stacking energy: -108.123 Base-Backbone interact. energy: -0.418 local terms energy: -121.225221 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -359.582751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.582751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.738777 (E_RNA) where: Base-Base interactions energy: -251.461 where: short stacking energy: -109.944 Base-Backbone interact. energy: -0.141 local terms energy: -108.136466 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -33.768 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -356.046841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.046841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.299989 (E_RNA) where: Base-Base interactions energy: -236.668 where: short stacking energy: -109.197 Base-Backbone interact. energy: -0.789 local terms energy: -118.843084 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -38.528 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: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -348.490356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.490356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.748262 (E_RNA) where: Base-Base interactions energy: -235.821 where: short stacking energy: -112.736 Base-Backbone interact. energy: -0.553 local terms energy: -112.374581 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -32.025 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -343.697405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.697405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.243584 (E_RNA) where: Base-Base interactions energy: -238.142 where: short stacking energy: -109.307 Base-Backbone interact. energy: -0.112 local terms energy: -105.989934 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -30.833 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -338.191065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.191065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.705164 (E_RNA) where: Base-Base interactions energy: -228.541 where: short stacking energy: -103.344 Base-Backbone interact. energy: -0.000 local terms energy: -110.164091 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -31.654 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -320.634315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.634315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.084955 (E_RNA) where: Base-Base interactions energy: -216.544 where: short stacking energy: -90.522 Base-Backbone interact. energy: -0.182 local terms energy: -104.359344 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -31.651 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: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -394.384496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.384496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.470208 (E_RNA) where: Base-Base interactions energy: -263.947 where: short stacking energy: -123.814 Base-Backbone interact. energy: -0.436 local terms energy: -130.086939 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -37.170 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: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -388.247538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.247538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.486601 (E_RNA) where: Base-Base interactions energy: -266.035 where: short stacking energy: -120.632 Base-Backbone interact. energy: -0.312 local terms energy: -122.140150 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -367.316444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.316444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.549919 (E_RNA) where: Base-Base interactions energy: -251.392 where: short stacking energy: -111.016 Base-Backbone interact. energy: -0.886 local terms energy: -115.271845 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -32.861 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: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -375.621279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.621279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.736377 (E_RNA) where: Base-Base interactions energy: -260.092 where: short stacking energy: -113.891 Base-Backbone interact. energy: -0.035 local terms energy: -115.609339 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -32.537 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: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -355.420683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.420683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.534826 (E_RNA) where: Base-Base interactions energy: -246.500 where: short stacking energy: -106.679 Base-Backbone interact. energy: -1.433 local terms energy: -107.602211 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -29.648 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -355.491164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.491164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.760248 (E_RNA) where: Base-Base interactions energy: -247.664 where: short stacking energy: -110.842 Base-Backbone interact. energy: -0.456 local terms energy: -107.640466 where: bonds (distance) C4'-P energy: -10.755 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -33.995 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: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -346.676241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.676241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.769249 (E_RNA) where: Base-Base interactions energy: -234.540 where: short stacking energy: -102.300 Base-Backbone interact. energy: -0.014 local terms energy: -112.214948 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -31.067 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -334.271619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.271619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.531481 (E_RNA) where: Base-Base interactions energy: -222.703 where: short stacking energy: -100.540 Base-Backbone interact. energy: -0.469 local terms energy: -112.359806 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -29.849 Dist. restrs. and SS energy: 1.260 (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: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -332.157550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.157550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.752999 (E_RNA) where: Base-Base interactions energy: -221.256 where: short stacking energy: -95.063 Base-Backbone interact. energy: -0.165 local terms energy: -111.332275 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -33.265 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: 10, replica: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -332.049673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.049673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.205485 (E_RNA) where: Base-Base interactions energy: -228.495 where: short stacking energy: -99.451 Base-Backbone interact. energy: -0.142 local terms energy: -103.568810 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -30.971 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: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -394.971460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.971460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.098063 (E_RNA) where: Base-Base interactions energy: -264.627 where: short stacking energy: -126.482 Base-Backbone interact. energy: -0.408 local terms energy: -130.063732 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -391.829212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.829212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.118833 (E_RNA) where: Base-Base interactions energy: -258.042 where: short stacking energy: -118.304 Base-Backbone interact. energy: 0.493 local terms energy: -134.570236 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -378.705170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.705170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.064070 (E_RNA) where: Base-Base interactions energy: -253.981 where: short stacking energy: -115.553 Base-Backbone interact. energy: -0.001 local terms energy: -125.081810 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -380.373699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.373699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.448593 (E_RNA) where: Base-Base interactions energy: -263.202 where: short stacking energy: -111.930 Base-Backbone interact. energy: -0.259 local terms energy: -116.987522 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -31.475 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: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -369.839352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.839352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.075700 (E_RNA) where: Base-Base interactions energy: -247.126 where: short stacking energy: -113.474 Base-Backbone interact. energy: -0.043 local terms energy: -122.906029 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -30.126 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: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -355.950398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.950398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.000650 (E_RNA) where: Base-Base interactions energy: -248.095 where: short stacking energy: -117.569 Base-Backbone interact. energy: -0.747 local terms energy: -107.158044 where: bonds (distance) C4'-P energy: -11.731 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -31.403 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: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -344.011531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.011531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.503245 (E_RNA) where: Base-Base interactions energy: -235.553 where: short stacking energy: -102.860 Base-Backbone interact. energy: 0.309 local terms energy: -109.258838 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -32.321 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: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -343.301388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.301388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.708553 (E_RNA) where: Base-Base interactions energy: -236.801 where: short stacking energy: -102.211 Base-Backbone interact. energy: -0.972 local terms energy: -105.935665 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -30.491 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: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -326.833989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.833989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.045009 (E_RNA) where: Base-Base interactions energy: -226.950 where: short stacking energy: -98.920 Base-Backbone interact. energy: -0.027 local terms energy: -100.068281 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -31.432 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -338.893639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.893639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.995943 (E_RNA) where: Base-Base interactions energy: -229.884 where: short stacking energy: -96.193 Base-Backbone interact. energy: -0.508 local terms energy: -108.602968 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -31.311 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: 480 Temperature: 0.900000 Total energy: -394.889856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.889856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.999292 (E_RNA) where: Base-Base interactions energy: -271.603 where: short stacking energy: -125.716 Base-Backbone interact. energy: -0.123 local terms energy: -123.272584 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -34.498 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -382.109267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.109267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.150279 (E_RNA) where: Base-Base interactions energy: -260.486 where: short stacking energy: -118.287 Base-Backbone interact. energy: -0.046 local terms energy: -121.619065 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -35.715 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: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -376.900547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.900547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.966646 (E_RNA) where: Base-Base interactions energy: -259.722 where: short stacking energy: -107.045 Base-Backbone interact. energy: -0.183 local terms energy: -117.061166 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -33.796 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: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -386.559585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.559585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.560177 (E_RNA) where: Base-Base interactions energy: -259.566 where: short stacking energy: -121.527 Base-Backbone interact. energy: -0.009 local terms energy: -126.985229 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -367.325190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.325190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.014641 (E_RNA) where: Base-Base interactions energy: -252.246 where: short stacking energy: -116.226 Base-Backbone interact. energy: 0.028 local terms energy: -115.796817 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -34.384 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: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -354.492423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.492423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.778945 (E_RNA) where: Base-Base interactions energy: -240.341 where: short stacking energy: -108.300 Base-Backbone interact. energy: -0.799 local terms energy: -113.638388 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -32.219 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -345.641739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.641739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.862300 (E_RNA) where: Base-Base interactions energy: -233.208 where: short stacking energy: -101.265 Base-Backbone interact. energy: -0.121 local terms energy: -112.533731 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -31.454 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -353.203883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.203883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.705987 (E_RNA) where: Base-Base interactions energy: -247.751 where: short stacking energy: -108.357 Base-Backbone interact. energy: -0.269 local terms energy: -105.685717 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -34.540 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -326.450983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.450983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.525691 (E_RNA) where: Base-Base interactions energy: -225.384 where: short stacking energy: -95.489 Base-Backbone interact. energy: -0.015 local terms energy: -101.126874 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -30.938 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: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -335.097700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.097700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.496499 (E_RNA) where: Base-Base interactions energy: -227.976 where: short stacking energy: -106.806 Base-Backbone interact. energy: -0.337 local terms energy: -107.183221 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -32.746 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -392.625276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.625276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.770639 (E_RNA) where: Base-Base interactions energy: -266.324 where: short stacking energy: -121.940 Base-Backbone interact. energy: -0.000 local terms energy: -126.446240 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -33.983 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: 481 Temperature: 0.950000 Total energy: -381.004644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.004644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.017753 (E_RNA) where: Base-Base interactions energy: -263.831 where: short stacking energy: -104.338 Base-Backbone interact. energy: -0.039 local terms energy: -117.146901 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -33.234 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: 481 Temperature: 1.000000 Total energy: -370.892505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.892505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.123915 (E_RNA) where: Base-Base interactions energy: -259.229 where: short stacking energy: -116.801 Base-Backbone interact. energy: -0.200 local terms energy: -111.695042 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -35.936 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -359.309703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.309703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.615523 (E_RNA) where: Base-Base interactions energy: -240.551 where: short stacking energy: -103.091 Base-Backbone interact. energy: -0.718 local terms energy: -118.346440 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -31.464 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: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -366.714085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.714085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.169664 (E_RNA) where: Base-Base interactions energy: -245.842 where: short stacking energy: -111.197 Base-Backbone interact. energy: -0.688 local terms energy: -120.640062 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -37.796 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: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -350.923257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.923257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.086178 (E_RNA) where: Base-Base interactions energy: -236.209 where: short stacking energy: -100.541 Base-Backbone interact. energy: -0.166 local terms energy: -114.711002 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -346.232769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.232769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.665653 (E_RNA) where: Base-Base interactions energy: -236.744 where: short stacking energy: -105.911 Base-Backbone interact. energy: -0.180 local terms energy: -109.741728 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -34.079 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -349.850127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.850127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.109686 (E_RNA) where: Base-Base interactions energy: -243.972 where: short stacking energy: -109.017 Base-Backbone interact. energy: -0.567 local terms energy: -105.570802 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -36.199 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: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -347.730280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.730280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.246729 (E_RNA) where: Base-Base interactions energy: -236.468 where: short stacking energy: -108.566 Base-Backbone interact. energy: -0.095 local terms energy: -111.683181 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -36.663 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: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -314.050347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.050347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.337115 (E_RNA) where: Base-Base interactions energy: -213.682 where: short stacking energy: -95.072 Base-Backbone interact. energy: -0.012 local terms energy: -100.642788 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -405.185621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.185621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.241262 (E_RNA) where: Base-Base interactions energy: -272.734 where: short stacking energy: -119.131 Base-Backbone interact. energy: -0.000 local terms energy: -132.506546 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -392.611948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.611948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.811687 (E_RNA) where: Base-Base interactions energy: -270.585 where: short stacking energy: -114.307 Base-Backbone interact. energy: -1.158 local terms energy: -121.068755 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -32.899 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -375.690811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.690811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.885707 (E_RNA) where: Base-Base interactions energy: -260.941 where: short stacking energy: -116.094 Base-Backbone interact. energy: -0.026 local terms energy: -114.918267 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -35.118 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: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -367.028287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.028287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.073371 (E_RNA) where: Base-Base interactions energy: -253.676 where: short stacking energy: -108.506 Base-Backbone interact. energy: -0.004 local terms energy: -113.393055 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -31.033 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: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -360.364531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.364531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.672224 (E_RNA) where: Base-Base interactions energy: -248.842 where: short stacking energy: -114.178 Base-Backbone interact. energy: -1.124 local terms energy: -110.706121 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -12.704 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -33.663 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -358.124797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.124797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.869428 (E_RNA) where: Base-Base interactions energy: -241.992 where: short stacking energy: -108.867 Base-Backbone interact. energy: -0.009 local terms energy: -116.868167 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -38.711 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: 7, replica: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -346.947419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.947419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.159018 (E_RNA) where: Base-Base interactions energy: -233.293 where: short stacking energy: -108.457 Base-Backbone interact. energy: -0.456 local terms energy: -113.410563 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -34.608 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: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -343.965057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.965057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.077022 (E_RNA) where: Base-Base interactions energy: -242.484 where: short stacking energy: -107.439 Base-Backbone interact. energy: -0.099 local terms energy: -101.493832 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -319.734189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.734189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.949172 (E_RNA) where: Base-Base interactions energy: -226.747 where: short stacking energy: -95.986 Base-Backbone interact. energy: -0.456 local terms energy: -92.746392 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -31.278 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: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -327.482108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.482108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.674564 (E_RNA) where: Base-Base interactions energy: -216.666 where: short stacking energy: -95.840 Base-Backbone interact. energy: -0.775 local terms energy: -110.233000 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -31.069 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -398.198030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.198030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.247846 (E_RNA) where: Base-Base interactions energy: -269.667 where: short stacking energy: -124.310 Base-Backbone interact. energy: -0.005 local terms energy: -128.575607 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -38.445 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: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -387.081420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.081420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.292521 (E_RNA) where: Base-Base interactions energy: -273.938 where: short stacking energy: -122.597 Base-Backbone interact. energy: -0.419 local terms energy: -112.935142 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -30.919 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -365.805687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.805687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.256180 (E_RNA) where: Base-Base interactions energy: -249.009 where: short stacking energy: -113.280 Base-Backbone interact. energy: -0.031 local terms energy: -117.216817 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -359.991405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.991405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.097736 (E_RNA) where: Base-Base interactions energy: -248.920 where: short stacking energy: -108.151 Base-Backbone interact. energy: -0.055 local terms energy: -111.122447 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -27.961 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: 483 Temperature: 1.100000 Total energy: -369.685552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.685552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.095580 (E_RNA) where: Base-Base interactions energy: -250.736 where: short stacking energy: -113.517 Base-Backbone interact. energy: -0.001 local terms energy: -119.357849 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -37.006 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: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -356.840709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.840709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.953747 (E_RNA) where: Base-Base interactions energy: -245.921 where: short stacking energy: -104.383 Base-Backbone interact. energy: -0.014 local terms energy: -111.018680 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -31.141 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -345.191977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.191977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.518579 (E_RNA) where: Base-Base interactions energy: -238.017 where: short stacking energy: -109.855 Base-Backbone interact. energy: -0.001 local terms energy: -107.499698 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -33.682 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -341.313231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.313231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.684259 (E_RNA) where: Base-Base interactions energy: -232.452 where: short stacking energy: -101.583 Base-Backbone interact. energy: -0.039 local terms energy: -109.193319 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -27.459 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -348.707548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.707548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.815051 (E_RNA) where: Base-Base interactions energy: -237.721 where: short stacking energy: -99.407 Base-Backbone interact. energy: -0.133 local terms energy: -110.960789 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -32.105 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: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -297.599100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.599100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.932122 (E_RNA) where: Base-Base interactions energy: -205.268 where: short stacking energy: -86.632 Base-Backbone interact. energy: -0.239 local terms energy: -92.425672 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -16.225 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -392.084903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.084903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.218157 (E_RNA) where: Base-Base interactions energy: -264.360 where: short stacking energy: -123.373 Base-Backbone interact. energy: -0.005 local terms energy: -127.853466 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -38.057 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: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -392.977527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.977527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.977527 (E_RNA) where: Base-Base interactions energy: -260.695 where: short stacking energy: -114.416 Base-Backbone interact. energy: -0.331 local terms energy: -131.951858 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -37.584 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: 3, replica: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -366.569217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.569217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.725897 (E_RNA) where: Base-Base interactions energy: -245.452 where: short stacking energy: -112.575 Base-Backbone interact. energy: -0.332 local terms energy: -120.942867 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -375.076944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.076944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.162858 (E_RNA) where: Base-Base interactions energy: -256.304 where: short stacking energy: -115.766 Base-Backbone interact. energy: -0.166 local terms energy: -118.693041 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -33.576 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: 484 Temperature: 1.100000 Total energy: -351.204662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.204662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.475005 (E_RNA) where: Base-Base interactions energy: -236.091 where: short stacking energy: -100.411 Base-Backbone interact. energy: -0.643 local terms energy: -114.741297 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -28.874 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: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -362.153982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.153982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.640072 (E_RNA) where: Base-Base interactions energy: -248.357 where: short stacking energy: -118.635 Base-Backbone interact. energy: -0.426 local terms energy: -113.856869 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -358.617306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.617306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.856663 (E_RNA) where: Base-Base interactions energy: -245.097 where: short stacking energy: -114.067 Base-Backbone interact. energy: -0.027 local terms energy: -113.732861 where: bonds (distance) C4'-P energy: -10.187 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -36.625 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: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -340.645835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.645835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.817056 (E_RNA) where: Base-Base interactions energy: -234.487 where: short stacking energy: -103.552 Base-Backbone interact. energy: -0.729 local terms energy: -105.601175 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -29.857 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: 9, replica: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -318.152042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.152042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.352102 (E_RNA) where: Base-Base interactions energy: -226.433 where: short stacking energy: -94.770 Base-Backbone interact. energy: -0.691 local terms energy: -91.228399 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -28.213 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: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -314.556321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.556321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.973658 (E_RNA) where: Base-Base interactions energy: -213.728 where: short stacking energy: -94.201 Base-Backbone interact. energy: -0.619 local terms energy: -100.626695 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -29.836 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: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -391.380778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.380778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.511174 (E_RNA) where: Base-Base interactions energy: -268.026 where: short stacking energy: -112.824 Base-Backbone interact. energy: -0.977 local terms energy: -122.507735 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -386.302472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.302472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.331517 (E_RNA) where: Base-Base interactions energy: -262.299 where: short stacking energy: -117.191 Base-Backbone interact. energy: -0.619 local terms energy: -123.413866 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -384.513682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.513682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.608632 (E_RNA) where: Base-Base interactions energy: -269.133 where: short stacking energy: -123.066 Base-Backbone interact. energy: -0.388 local terms energy: -115.088203 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -34.312 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: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -384.469320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.469320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.523893 (E_RNA) where: Base-Base interactions energy: -259.843 where: short stacking energy: -111.985 Base-Backbone interact. energy: -0.415 local terms energy: -124.265363 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -363.664568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.664568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.713339 (E_RNA) where: Base-Base interactions energy: -245.580 where: short stacking energy: -107.148 Base-Backbone interact. energy: -0.006 local terms energy: -118.127295 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -357.873709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.873709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.104325 (E_RNA) where: Base-Base interactions energy: -240.725 where: short stacking energy: -105.919 Base-Backbone interact. energy: -0.033 local terms energy: -117.347148 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -33.194 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: 7, replica: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -363.678162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.678162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.085635 (E_RNA) where: Base-Base interactions energy: -239.381 where: short stacking energy: -108.821 Base-Backbone interact. energy: -0.625 local terms energy: -124.079808 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -36.964 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: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -325.444882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.444882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.621425 (E_RNA) where: Base-Base interactions energy: -218.695 where: short stacking energy: -91.729 Base-Backbone interact. energy: -0.062 local terms energy: -106.864434 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -28.771 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: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -322.460626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.460626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.878357 (E_RNA) where: Base-Base interactions energy: -227.813 where: short stacking energy: -97.494 Base-Backbone interact. energy: 2.182 local terms energy: -97.246976 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -28.318 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: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -306.688152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.688152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.384388 (E_RNA) where: Base-Base interactions energy: -205.683 where: short stacking energy: -86.117 Base-Backbone interact. energy: -0.439 local terms energy: -101.261872 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -25.861 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: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -384.200317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.200317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.520025 (E_RNA) where: Base-Base interactions energy: -259.469 where: short stacking energy: -120.848 Base-Backbone interact. energy: -0.465 local terms energy: -124.586343 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -37.515 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: 2, replica: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -388.725918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.725918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.873939 (E_RNA) where: Base-Base interactions energy: -260.692 where: short stacking energy: -113.360 Base-Backbone interact. energy: -1.514 local terms energy: -126.668440 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -39.504 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: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -382.459066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.459066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.919738 (E_RNA) where: Base-Base interactions energy: -260.621 where: short stacking energy: -115.623 Base-Backbone interact. energy: -0.068 local terms energy: -122.230509 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -32.895 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: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -362.029453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.029453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.235648 (E_RNA) where: Base-Base interactions energy: -247.433 where: short stacking energy: -109.881 Base-Backbone interact. energy: -0.090 local terms energy: -114.712296 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -32.732 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -368.653093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.653093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.774951 (E_RNA) where: Base-Base interactions energy: -254.826 where: short stacking energy: -112.750 Base-Backbone interact. energy: -0.165 local terms energy: -113.784224 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -358.435604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.435604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.620154 (E_RNA) where: Base-Base interactions energy: -245.550 where: short stacking energy: -110.861 Base-Backbone interact. energy: -0.009 local terms energy: -113.061083 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -35.087 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: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -339.979680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.979680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.160928 (E_RNA) where: Base-Base interactions energy: -235.539 where: short stacking energy: -101.035 Base-Backbone interact. energy: -0.052 local terms energy: -104.570484 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -27.748 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -339.678680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.678680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.901991 (E_RNA) where: Base-Base interactions energy: -241.276 where: short stacking energy: -105.480 Base-Backbone interact. energy: -0.138 local terms energy: -98.488523 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -31.195 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -332.492787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.492787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.894966 (E_RNA) where: Base-Base interactions energy: -224.616 where: short stacking energy: -99.039 Base-Backbone interact. energy: -0.074 local terms energy: -108.205390 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -29.429 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -316.043801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.043801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.831039 (E_RNA) where: Base-Base interactions energy: -221.075 where: short stacking energy: -100.853 Base-Backbone interact. energy: -0.358 local terms energy: -95.397446 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -27.215 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -396.405922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.405922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.651175 (E_RNA) where: Base-Base interactions energy: -272.249 where: short stacking energy: -123.062 Base-Backbone interact. energy: -0.027 local terms energy: -124.375348 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -393.926357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.926357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.041442 (E_RNA) where: Base-Base interactions energy: -264.617 where: short stacking energy: -122.055 Base-Backbone interact. energy: -0.349 local terms energy: -129.075490 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -37.839 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: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -377.565615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.565615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.741774 (E_RNA) where: Base-Base interactions energy: -253.032 where: short stacking energy: -115.412 Base-Backbone interact. energy: -0.491 local terms energy: -124.219497 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -39.434 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: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -363.007825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.007825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.637029 (E_RNA) where: Base-Base interactions energy: -242.675 where: short stacking energy: -110.904 Base-Backbone interact. energy: 1.493 local terms energy: -122.455016 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -350.307524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.307524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.493851 (E_RNA) where: Base-Base interactions energy: -232.094 where: short stacking energy: -94.663 Base-Backbone interact. energy: -0.001 local terms energy: -118.399210 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -33.040 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -351.782450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.782450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.802993 (E_RNA) where: Base-Base interactions energy: -239.594 where: short stacking energy: -100.129 Base-Backbone interact. energy: -0.527 local terms energy: -111.681943 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -340.713845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.713845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.893560 (E_RNA) where: Base-Base interactions energy: -236.833 where: short stacking energy: -95.088 Base-Backbone interact. energy: -0.146 local terms energy: -103.914465 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -28.483 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -363.840394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.840394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.085255 (E_RNA) where: Base-Base interactions energy: -238.397 where: short stacking energy: -108.521 Base-Backbone interact. energy: -0.013 local terms energy: -125.675032 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -36.465 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: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -333.926614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.926614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.183989 (E_RNA) where: Base-Base interactions energy: -233.089 where: short stacking energy: -103.428 Base-Backbone interact. energy: -0.103 local terms energy: -100.991608 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -28.873 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -324.637749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.637749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.788633 (E_RNA) where: Base-Base interactions energy: -223.199 where: short stacking energy: -102.662 Base-Backbone interact. energy: -0.361 local terms energy: -101.228251 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -29.575 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -392.118365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.118365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.151457 (E_RNA) where: Base-Base interactions energy: -268.203 where: short stacking energy: -126.018 Base-Backbone interact. energy: -0.264 local terms energy: -123.684426 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -32.418 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -390.338819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.338819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.739704 (E_RNA) where: Base-Base interactions energy: -260.300 where: short stacking energy: -123.008 Base-Backbone interact. energy: -1.070 local terms energy: -129.370351 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -378.013159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.013159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.244711 (E_RNA) where: Base-Base interactions energy: -257.390 where: short stacking energy: -114.819 Base-Backbone interact. energy: -0.051 local terms energy: -120.803885 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -373.266857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.266857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.587494 (E_RNA) where: Base-Base interactions energy: -257.682 where: short stacking energy: -110.818 Base-Backbone interact. energy: -0.216 local terms energy: -115.689171 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -36.671 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: 488 Temperature: 1.100000 Total energy: -371.432659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.432659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.958360 (E_RNA) where: Base-Base interactions energy: -261.936 where: short stacking energy: -116.468 Base-Backbone interact. energy: -0.004 local terms energy: -110.018885 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -36.795 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: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -351.369981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.369981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.572650 (E_RNA) where: Base-Base interactions energy: -240.872 where: short stacking energy: -109.371 Base-Backbone interact. energy: -0.046 local terms energy: -110.654956 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -33.753 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -340.556638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.556638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.605848 (E_RNA) where: Base-Base interactions energy: -241.129 where: short stacking energy: -105.086 Base-Backbone interact. energy: -0.440 local terms energy: -99.036462 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -30.496 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: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -341.047033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.047033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.253063 (E_RNA) where: Base-Base interactions energy: -236.282 where: short stacking energy: -105.026 Base-Backbone interact. energy: -0.061 local terms energy: -104.909866 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -26.779 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -329.403401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.403401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.798018 (E_RNA) where: Base-Base interactions energy: -221.604 where: short stacking energy: -97.764 Base-Backbone interact. energy: -0.087 local terms energy: -108.106204 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -27.287 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: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -307.846567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.846567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.954567 (E_RNA) where: Base-Base interactions energy: -218.225 where: short stacking energy: -98.787 Base-Backbone interact. energy: -0.011 local terms energy: -89.718374 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -7.514 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -31.106 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -387.622232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.622232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.716447 (E_RNA) where: Base-Base interactions energy: -263.368 where: short stacking energy: -122.983 Base-Backbone interact. energy: -0.205 local terms energy: -124.143091 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -395.220939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.220939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.389389 (E_RNA) where: Base-Base interactions energy: -266.729 where: short stacking energy: -127.393 Base-Backbone interact. energy: 1.472 local terms energy: -130.132270 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -378.722138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.722138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.138024 (E_RNA) where: Base-Base interactions energy: -249.249 where: short stacking energy: -117.847 Base-Backbone interact. energy: 0.709 local terms energy: -130.598107 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -35.652 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: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -372.046042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.046042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.465787 (E_RNA) where: Base-Base interactions energy: -254.479 where: short stacking energy: -114.815 Base-Backbone interact. energy: 1.479 local terms energy: -119.465662 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -35.685 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: 5, replica: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -361.590095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.590095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.604114 (E_RNA) where: Base-Base interactions energy: -252.616 where: short stacking energy: -105.633 Base-Backbone interact. energy: -0.001 local terms energy: -108.987199 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -30.506 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -359.831246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.831246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.503212 (E_RNA) where: Base-Base interactions energy: -242.139 where: short stacking energy: -108.444 Base-Backbone interact. energy: -0.070 local terms energy: -118.294835 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -34.042 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: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -348.087414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.087414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.166746 (E_RNA) where: Base-Base interactions energy: -237.725 where: short stacking energy: -101.009 Base-Backbone interact. energy: -0.688 local terms energy: -109.753726 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -31.073 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -344.382774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.382774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.650224 (E_RNA) where: Base-Base interactions energy: -234.435 where: short stacking energy: -100.131 Base-Backbone interact. energy: -0.190 local terms energy: -110.025320 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -30.311 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -335.905784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.905784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.143005 (E_RNA) where: Base-Base interactions energy: -226.379 where: short stacking energy: -100.466 Base-Backbone interact. energy: -0.405 local terms energy: -109.359060 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -33.312 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: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -336.472906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.472906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.752606 (E_RNA) where: Base-Base interactions energy: -223.922 where: short stacking energy: -100.806 Base-Backbone interact. energy: -1.113 local terms energy: -111.717356 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -31.285 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -396.479414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.479414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.682087 (E_RNA) where: Base-Base interactions energy: -267.662 where: short stacking energy: -130.737 Base-Backbone interact. energy: -0.002 local terms energy: -129.018026 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -381.894943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.894943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.228808 (E_RNA) where: Base-Base interactions energy: -259.524 where: short stacking energy: -116.630 Base-Backbone interact. energy: -0.025 local terms energy: -122.679846 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -376.231138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.231138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.391720 (E_RNA) where: Base-Base interactions energy: -252.187 where: short stacking energy: -117.488 Base-Backbone interact. energy: -0.066 local terms energy: -124.138683 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -37.344 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: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -378.289670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.289670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.672603 (E_RNA) where: Base-Base interactions energy: -260.762 where: short stacking energy: -118.294 Base-Backbone interact. energy: -0.100 local terms energy: -117.810615 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -33.814 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: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -363.332882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.332882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.574222 (E_RNA) where: Base-Base interactions energy: -251.616 where: short stacking energy: -109.185 Base-Backbone interact. energy: -0.178 local terms energy: -111.780287 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -33.788 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: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -356.053122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.053122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.331598 (E_RNA) where: Base-Base interactions energy: -244.244 where: short stacking energy: -113.457 Base-Backbone interact. energy: -0.013 local terms energy: -112.075068 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -33.991 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -352.604134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.604134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.714288 (E_RNA) where: Base-Base interactions energy: -236.216 where: short stacking energy: -103.811 Base-Backbone interact. energy: -0.005 local terms energy: -116.493577 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -31.771 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -341.823030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.823030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.013110 (E_RNA) where: Base-Base interactions energy: -231.290 where: short stacking energy: -97.999 Base-Backbone interact. energy: 2.464 local terms energy: -113.187581 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -32.160 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: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -323.000327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.000327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.501677 (E_RNA) where: Base-Base interactions energy: -220.151 where: short stacking energy: -96.350 Base-Backbone interact. energy: -1.625 local terms energy: -101.725726 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -30.141 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -327.104070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.104070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.243673 (E_RNA) where: Base-Base interactions energy: -225.761 where: short stacking energy: -101.693 Base-Backbone interact. energy: 0.642 local terms energy: -102.124819 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -29.579 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -387.839857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.839857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.219546 (E_RNA) where: Base-Base interactions energy: -261.587 where: short stacking energy: -108.265 Base-Backbone interact. energy: -0.070 local terms energy: -126.562668 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -33.886 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -385.396850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.396850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.541809 (E_RNA) where: Base-Base interactions energy: -268.192 where: short stacking energy: -118.569 Base-Backbone interact. energy: -0.000 local terms energy: -117.348958 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -379.625507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.625507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.681444 (E_RNA) where: Base-Base interactions energy: -248.767 where: short stacking energy: -117.363 Base-Backbone interact. energy: -0.022 local terms energy: -130.892128 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -35.851 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: 4 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -376.601448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.601448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.686696 (E_RNA) where: Base-Base interactions energy: -256.838 where: short stacking energy: -113.105 Base-Backbone interact. energy: -0.152 local terms energy: -119.696175 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -32.466 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: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -353.049189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.049189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.162097 (E_RNA) where: Base-Base interactions energy: -241.046 where: short stacking energy: -111.756 Base-Backbone interact. energy: -0.628 local terms energy: -111.488151 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -34.405 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -354.079200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.079200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.376161 (E_RNA) where: Base-Base interactions energy: -243.010 where: short stacking energy: -112.582 Base-Backbone interact. energy: -0.508 local terms energy: -110.858271 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -33.250 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -355.203241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.203241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.209475 (E_RNA) where: Base-Base interactions energy: -238.310 where: short stacking energy: -103.070 Base-Backbone interact. energy: 0.941 local terms energy: -117.840664 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -31.834 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -351.959824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.959824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.100871 (E_RNA) where: Base-Base interactions energy: -242.491 where: short stacking energy: -104.344 Base-Backbone interact. energy: 0.445 local terms energy: -110.054982 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -34.317 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: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -330.835995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.835995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.184729 (E_RNA) where: Base-Base interactions energy: -216.057 where: short stacking energy: -92.027 Base-Backbone interact. energy: -0.004 local terms energy: -115.123506 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -31.957 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -331.706858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.706858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.413918 (E_RNA) where: Base-Base interactions energy: -223.079 where: short stacking energy: -96.514 Base-Backbone interact. energy: -0.575 local terms energy: -108.760068 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -32.612 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: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -394.024603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.024603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.370574 (E_RNA) where: Base-Base interactions energy: -266.383 where: short stacking energy: -121.822 Base-Backbone interact. energy: -0.547 local terms energy: -127.440068 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -34.205 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -381.095462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.095462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.125431 (E_RNA) where: Base-Base interactions energy: -265.097 where: short stacking energy: -121.647 Base-Backbone interact. energy: -0.057 local terms energy: -115.971686 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -387.118125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.118125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.370512 (E_RNA) where: Base-Base interactions energy: -263.553 where: short stacking energy: -123.466 Base-Backbone interact. energy: -0.884 local terms energy: -122.933634 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -35.520 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -375.572388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.572388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.729917 (E_RNA) where: Base-Base interactions energy: -261.781 where: short stacking energy: -116.355 Base-Backbone interact. energy: 1.130 local terms energy: -115.079575 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -374.125362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.125362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.264576 (E_RNA) where: Base-Base interactions energy: -256.513 where: short stacking energy: -108.899 Base-Backbone interact. energy: -0.013 local terms energy: -117.738612 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -345.895219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.895219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.480011 (E_RNA) where: Base-Base interactions energy: -239.773 where: short stacking energy: -105.074 Base-Backbone interact. energy: -0.316 local terms energy: -106.391423 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -28.165 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -344.816652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.816652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.996433 (E_RNA) where: Base-Base interactions energy: -236.285 where: short stacking energy: -102.667 Base-Backbone interact. energy: -0.006 local terms energy: -108.704832 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -11.445 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -31.705 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -342.431833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.431833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.538334 (E_RNA) where: Base-Base interactions energy: -237.558 where: short stacking energy: -107.564 Base-Backbone interact. energy: 0.182 local terms energy: -105.162526 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -32.577 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -329.195791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.195791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.121039 (E_RNA) where: Base-Base interactions energy: -227.507 where: short stacking energy: -102.123 Base-Backbone interact. energy: -0.508 local terms energy: -102.106374 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -25.653 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: 10, replica: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -318.792822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.792822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.181951 (E_RNA) where: Base-Base interactions energy: -233.345 where: short stacking energy: -99.211 Base-Backbone interact. energy: -0.194 local terms energy: -85.642617 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -12.070 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -27.159 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -389.368742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.368742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.653617 (E_RNA) where: Base-Base interactions energy: -270.672 where: short stacking energy: -116.323 Base-Backbone interact. energy: -0.390 local terms energy: -118.591473 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -35.375 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -390.786046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.786046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.937934 (E_RNA) where: Base-Base interactions energy: -267.705 where: short stacking energy: -124.783 Base-Backbone interact. energy: -0.004 local terms energy: -123.228878 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -395.030097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.030097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.113970 (E_RNA) where: Base-Base interactions energy: -273.095 where: short stacking energy: -121.185 Base-Backbone interact. energy: -0.415 local terms energy: -121.603901 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -370.876980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.876980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.971953 (E_RNA) where: Base-Base interactions energy: -249.736 where: short stacking energy: -117.724 Base-Backbone interact. energy: -0.123 local terms energy: -121.113182 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -34.380 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -365.539294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.539294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.631783 (E_RNA) where: Base-Base interactions energy: -252.811 where: short stacking energy: -107.299 Base-Backbone interact. energy: -0.859 local terms energy: -111.961572 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -30.322 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -362.097192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.097192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.451080 (E_RNA) where: Base-Base interactions energy: -242.761 where: short stacking energy: -107.342 Base-Backbone interact. energy: -0.416 local terms energy: -119.274012 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -33.426 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: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -350.490641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.490641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.677222 (E_RNA) where: Base-Base interactions energy: -245.951 where: short stacking energy: -108.701 Base-Backbone interact. energy: -0.844 local terms energy: -103.881832 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -32.968 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -342.045356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.045356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.383778 (E_RNA) where: Base-Base interactions energy: -232.440 where: short stacking energy: -111.963 Base-Backbone interact. energy: -0.599 local terms energy: -109.344556 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -34.662 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -332.463108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.463108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.559263 (E_RNA) where: Base-Base interactions energy: -231.858 where: short stacking energy: -98.011 Base-Backbone interact. energy: -0.252 local terms energy: -100.449173 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -27.442 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -331.109046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.109046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.515530 (E_RNA) where: Base-Base interactions energy: -226.950 where: short stacking energy: -104.657 Base-Backbone interact. energy: -1.192 local terms energy: -103.373457 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -10.564 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -33.319 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -404.589125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.589125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.647998 (E_RNA) where: Base-Base interactions energy: -269.007 where: short stacking energy: -124.176 Base-Backbone interact. energy: -0.045 local terms energy: -135.596045 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -40.028 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -387.204697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.204697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.455027 (E_RNA) where: Base-Base interactions energy: -259.475 where: short stacking energy: -110.320 Base-Backbone interact. energy: -0.004 local terms energy: -127.975771 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -31.953 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: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -376.982719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.982719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.279876 (E_RNA) where: Base-Base interactions energy: -259.901 where: short stacking energy: -115.963 Base-Backbone interact. energy: -0.002 local terms energy: -117.377336 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -35.831 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: 10 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -364.800731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.800731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.837962 (E_RNA) where: Base-Base interactions energy: -245.246 where: short stacking energy: -111.273 Base-Backbone interact. energy: -0.004 local terms energy: -119.588042 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -31.305 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: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -354.623569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.623569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.731677 (E_RNA) where: Base-Base interactions energy: -236.011 where: short stacking energy: -106.346 Base-Backbone interact. energy: 0.592 local terms energy: -119.312102 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -33.430 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: 494 Temperature: 1.150000 Total energy: -360.673458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.673458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.721303 (E_RNA) where: Base-Base interactions energy: -248.573 where: short stacking energy: -107.946 Base-Backbone interact. energy: -0.041 local terms energy: -112.107320 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -32.412 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: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -349.626999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.626999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.708112 (E_RNA) where: Base-Base interactions energy: -233.257 where: short stacking energy: -102.822 Base-Backbone interact. energy: -0.179 local terms energy: -116.272296 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -32.780 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: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -341.045861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.045861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.412866 (E_RNA) where: Base-Base interactions energy: -232.280 where: short stacking energy: -97.616 Base-Backbone interact. energy: -1.156 local terms energy: -107.977461 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -29.678 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -327.584564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.584564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.353725 (E_RNA) where: Base-Base interactions energy: -227.122 where: short stacking energy: -103.021 Base-Backbone interact. energy: 0.645 local terms energy: -101.877312 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -31.801 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -289.003744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.003744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.370575 (E_RNA) where: Base-Base interactions energy: -199.055 where: short stacking energy: -78.975 Base-Backbone interact. energy: -0.094 local terms energy: -90.221539 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -18.555 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: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -387.404284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.404284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.522336 (E_RNA) where: Base-Base interactions energy: -262.688 where: short stacking energy: -118.839 Base-Backbone interact. energy: -0.593 local terms energy: -124.241628 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -36.354 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: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -386.275105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.275105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.400451 (E_RNA) where: Base-Base interactions energy: -255.765 where: short stacking energy: -115.193 Base-Backbone interact. energy: 0.087 local terms energy: -130.723342 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -37.033 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: 495 Temperature: 1.000000 Total energy: -383.761546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.761546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.851553 (E_RNA) where: Base-Base interactions energy: -259.465 where: short stacking energy: -112.663 Base-Backbone interact. energy: -0.053 local terms energy: -124.332941 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -36.019 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -368.603143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.603143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.860509 (E_RNA) where: Base-Base interactions energy: -250.194 where: short stacking energy: -118.261 Base-Backbone interact. energy: -0.206 local terms energy: -118.460202 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -363.226718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.226718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.355083 (E_RNA) where: Base-Base interactions energy: -240.254 where: short stacking energy: -115.164 Base-Backbone interact. energy: -0.591 local terms energy: -122.510798 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -37.265 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: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -345.857826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.857826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.120999 (E_RNA) where: Base-Base interactions energy: -236.777 where: short stacking energy: -103.829 Base-Backbone interact. energy: 3.094 local terms energy: -112.438704 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -29.247 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -348.597562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.597562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.720090 (E_RNA) where: Base-Base interactions energy: -243.002 where: short stacking energy: -99.002 Base-Backbone interact. energy: -0.001 local terms energy: -105.717590 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -32.737 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -342.234705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.234705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.317052 (E_RNA) where: Base-Base interactions energy: -232.376 where: short stacking energy: -100.569 Base-Backbone interact. energy: -0.099 local terms energy: -109.841820 where: bonds (distance) C4'-P energy: -12.750 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -34.712 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -343.875019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.875019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.162049 (E_RNA) where: Base-Base interactions energy: -229.238 where: short stacking energy: -99.338 Base-Backbone interact. energy: -0.017 local terms energy: -114.907179 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -30.997 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: 9 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -320.953861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.953861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.148252 (E_RNA) where: Base-Base interactions energy: -222.629 where: short stacking energy: -96.255 Base-Backbone interact. energy: -0.117 local terms energy: -98.402849 where: bonds (distance) C4'-P energy: -10.733 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -26.319 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -394.128784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.128784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.152548 (E_RNA) where: Base-Base interactions energy: -267.202 where: short stacking energy: -124.374 Base-Backbone interact. energy: -1.288 local terms energy: -125.662118 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -38.993 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: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -398.288508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.288508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.492356 (E_RNA) where: Base-Base interactions energy: -275.833 where: short stacking energy: -123.411 Base-Backbone interact. energy: -0.004 local terms energy: -122.655199 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -383.291212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.291212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.456357 (E_RNA) where: Base-Base interactions energy: -260.604 where: short stacking energy: -108.049 Base-Backbone interact. energy: -0.066 local terms energy: -122.786251 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -36.710 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: 6 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -368.064950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.064950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.237699 (E_RNA) where: Base-Base interactions energy: -251.103 where: short stacking energy: -113.153 Base-Backbone interact. energy: -0.037 local terms energy: -117.098281 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -359.831198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.831198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.108668 (E_RNA) where: Base-Base interactions energy: -241.346 where: short stacking energy: -111.801 Base-Backbone interact. energy: -1.227 local terms energy: -117.535231 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -33.323 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: 6, replica: 10 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -354.233245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.233245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.486610 (E_RNA) where: Base-Base interactions energy: -244.781 where: short stacking energy: -108.447 Base-Backbone interact. energy: -0.349 local terms energy: -109.356608 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -30.818 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -335.781953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.781953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.790915 (E_RNA) where: Base-Base interactions energy: -235.017 where: short stacking energy: -102.460 Base-Backbone interact. energy: -0.889 local terms energy: -99.885154 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -24.822 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: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -337.007348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.007348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.140972 (E_RNA) where: Base-Base interactions energy: -231.416 where: short stacking energy: -106.318 Base-Backbone interact. energy: -0.038 local terms energy: -105.687313 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -31.450 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: 496 Temperature: 1.300000 Total energy: -313.006355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.006355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.897643 (E_RNA) where: Base-Base interactions energy: -208.097 where: short stacking energy: -92.156 Base-Backbone interact. energy: -0.076 local terms energy: -105.724909 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -30.989 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -320.267266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.267266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.810008 (E_RNA) where: Base-Base interactions energy: -225.752 where: short stacking energy: -94.911 Base-Backbone interact. energy: -0.469 local terms energy: -94.588793 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -27.782 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -392.927497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.927497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.094121 (E_RNA) where: Base-Base interactions energy: -268.670 where: short stacking energy: -114.835 Base-Backbone interact. energy: 0.071 local terms energy: -124.495382 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -386.874871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.874871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.910331 (E_RNA) where: Base-Base interactions energy: -261.553 where: short stacking energy: -117.687 Base-Backbone interact. energy: -0.031 local terms energy: -125.326053 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -38.299 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: 497 Temperature: 1.000000 Total energy: -371.993179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.993179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.025360 (E_RNA) where: Base-Base interactions energy: -252.519 where: short stacking energy: -112.376 Base-Backbone interact. energy: -0.821 local terms energy: -118.686018 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -374.995354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.995354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.406214 (E_RNA) where: Base-Base interactions energy: -247.856 where: short stacking energy: -106.348 Base-Backbone interact. energy: -0.387 local terms energy: -127.163210 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -364.063322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.063322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.275188 (E_RNA) where: Base-Base interactions energy: -244.014 where: short stacking energy: -110.208 Base-Backbone interact. energy: -0.008 local terms energy: -120.252954 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -31.845 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -353.872784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.872784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.727315 (E_RNA) where: Base-Base interactions energy: -239.069 where: short stacking energy: -108.563 Base-Backbone interact. energy: -0.066 local terms energy: -115.592432 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -33.530 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -331.750970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.750970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.469356 (E_RNA) where: Base-Base interactions energy: -231.067 where: short stacking energy: -92.265 Base-Backbone interact. energy: -0.480 local terms energy: -100.921604 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -25.854 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -347.685898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.685898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.870031 (E_RNA) where: Base-Base interactions energy: -238.841 where: short stacking energy: -101.417 Base-Backbone interact. energy: -0.263 local terms energy: -108.766133 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -32.817 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -353.872991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.872991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.117768 (E_RNA) where: Base-Base interactions energy: -233.662 where: short stacking energy: -98.884 Base-Backbone interact. energy: -0.054 local terms energy: -120.401915 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -30.780 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: 9 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -320.647189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.647189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.900083 (E_RNA) where: Base-Base interactions energy: -220.744 where: short stacking energy: -94.517 Base-Backbone interact. energy: -0.013 local terms energy: -100.143325 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -29.440 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -394.403183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.403183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.584106 (E_RNA) where: Base-Base interactions energy: -271.887 where: short stacking energy: -123.006 Base-Backbone interact. energy: -0.084 local terms energy: -122.613006 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -36.289 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: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -382.043123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.043123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.265784 (E_RNA) where: Base-Base interactions energy: -264.663 where: short stacking energy: -112.780 Base-Backbone interact. energy: -0.476 local terms energy: -117.126762 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -35.566 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -386.891215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.891215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.070000 (E_RNA) where: Base-Base interactions energy: -264.821 where: short stacking energy: -123.173 Base-Backbone interact. energy: -0.009 local terms energy: -122.240348 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -38.063 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: 2 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -368.242841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.242841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.269465 (E_RNA) where: Base-Base interactions energy: -247.654 where: short stacking energy: -107.551 Base-Backbone interact. energy: -0.497 local terms energy: -120.118523 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -32.623 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: 10 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -363.180504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.180504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.431686 (E_RNA) where: Base-Base interactions energy: -260.154 where: short stacking energy: -111.400 Base-Backbone interact. energy: -0.828 local terms energy: -102.449583 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -352.512581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.512581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.938127 (E_RNA) where: Base-Base interactions energy: -248.102 where: short stacking energy: -105.506 Base-Backbone interact. energy: 0.808 local terms energy: -105.643865 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -30.848 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: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -344.445094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.445094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.035009 (E_RNA) where: Base-Base interactions energy: -234.358 where: short stacking energy: -104.180 Base-Backbone interact. energy: -0.252 local terms energy: -110.425083 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -33.679 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -312.510327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.510327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.014975 (E_RNA) where: Base-Base interactions energy: -215.148 where: short stacking energy: -87.987 Base-Backbone interact. energy: -0.633 local terms energy: -97.233847 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -24.255 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: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -338.392150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.392150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.523688 (E_RNA) where: Base-Base interactions energy: -225.896 where: short stacking energy: -102.095 Base-Backbone interact. energy: -0.009 local terms energy: -112.618050 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -34.674 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -327.522419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.522419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.724254 (E_RNA) where: Base-Base interactions energy: -219.860 where: short stacking energy: -90.700 Base-Backbone interact. energy: -1.631 local terms energy: -106.233663 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -31.755 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -397.669762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.669762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.755443 (E_RNA) where: Base-Base interactions energy: -266.150 where: short stacking energy: -122.349 Base-Backbone interact. energy: 0.833 local terms energy: -132.438749 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -37.582 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: 6 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -388.172449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.172449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.192215 (E_RNA) where: Base-Base interactions energy: -253.727 where: short stacking energy: -115.846 Base-Backbone interact. energy: -2.640 local terms energy: -131.825486 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -374.976590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.976590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.985142 (E_RNA) where: Base-Base interactions energy: -254.487 where: short stacking energy: -113.940 Base-Backbone interact. energy: -0.108 local terms energy: -120.389712 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -35.321 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -382.482883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.482883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.622416 (E_RNA) where: Base-Base interactions energy: -257.705 where: short stacking energy: -114.179 Base-Backbone interact. energy: 0.178 local terms energy: -125.095239 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -362.360276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.360276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.478374 (E_RNA) where: Base-Base interactions energy: -246.592 where: short stacking energy: -112.399 Base-Backbone interact. energy: -0.436 local terms energy: -115.451078 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -34.880 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: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -364.197183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.197183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.514681 (E_RNA) where: Base-Base interactions energy: -244.049 where: short stacking energy: -117.798 Base-Backbone interact. energy: -0.208 local terms energy: -120.256829 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -36.909 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: 5 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -348.506546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.506546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.726951 (E_RNA) where: Base-Base interactions energy: -240.040 where: short stacking energy: -106.164 Base-Backbone interact. energy: -0.028 local terms energy: -108.659430 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -30.166 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: 499 Temperature: 1.250000 Total energy: -342.395105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.395105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.604401 (E_RNA) where: Base-Base interactions energy: -237.641 where: short stacking energy: -98.092 Base-Backbone interact. energy: -0.211 local terms energy: -104.752690 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -31.772 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: 7 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -304.813256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.813256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.985286 (E_RNA) where: Base-Base interactions energy: -212.237 where: short stacking energy: -90.206 Base-Backbone interact. energy: -0.145 local terms energy: -92.603121 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -27.657 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -308.687859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.687859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.494946 (E_RNA) where: Base-Base interactions energy: -208.777 where: short stacking energy: -88.754 Base-Backbone interact. energy: -0.921 local terms energy: -99.796752 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -13.711 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -26.988 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -391.121314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.121314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.206526 (E_RNA) where: Base-Base interactions energy: -268.024 where: short stacking energy: -118.419 Base-Backbone interact. energy: -0.003 local terms energy: -123.180318 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -381.395285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.395285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.547306 (E_RNA) where: Base-Base interactions energy: -263.435 where: short stacking energy: -116.949 Base-Backbone interact. energy: -0.046 local terms energy: -118.066538 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -35.674 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -379.913121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.913121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.101893 (E_RNA) where: Base-Base interactions energy: -254.054 where: short stacking energy: -119.226 Base-Backbone interact. energy: -0.052 local terms energy: -125.996177 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -367.137421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.137421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.192152 (E_RNA) where: Base-Base interactions energy: -255.539 where: short stacking energy: -112.146 Base-Backbone interact. energy: -1.843 local terms energy: -109.809779 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -368.512109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.512109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.667731 (E_RNA) where: Base-Base interactions energy: -256.254 where: short stacking energy: -118.563 Base-Backbone interact. energy: -0.170 local terms energy: -112.243776 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -34.539 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -354.892644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.892644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.996700 (E_RNA) where: Base-Base interactions energy: -240.000 where: short stacking energy: -105.986 Base-Backbone interact. energy: -0.002 local terms energy: -114.994530 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -33.457 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: 4 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -343.369595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.369595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.387465 (E_RNA) where: Base-Base interactions energy: -239.888 where: short stacking energy: -103.006 Base-Backbone interact. energy: -0.013 local terms energy: -103.486225 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -30.540 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -331.496541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.496541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.659144 (E_RNA) where: Base-Base interactions energy: -230.224 where: short stacking energy: -94.456 Base-Backbone interact. energy: 0.738 local terms energy: -102.173353 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -28.452 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: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -337.699857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.699857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.811005 (E_RNA) where: Base-Base interactions energy: -238.200 where: short stacking energy: -102.650 Base-Backbone interact. energy: -0.030 local terms energy: -99.581177 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -30.121 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -311.221358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.221358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.051633 (E_RNA) where: Base-Base interactions energy: -208.190 where: short stacking energy: -93.871 Base-Backbone interact. energy: -0.180 local terms energy: -103.680776 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -29.955 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -389.983067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.983067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.062038 (E_RNA) where: Base-Base interactions energy: -270.953 where: short stacking energy: -126.673 Base-Backbone interact. energy: -0.004 local terms energy: -119.105020 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -37.913 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: 6 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -383.756153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.756153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.811671 (E_RNA) where: Base-Base interactions energy: -264.236 where: short stacking energy: -114.556 Base-Backbone interact. energy: -0.002 local terms energy: -119.573292 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -34.267 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: 10 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -384.552192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.552192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.556557 (E_RNA) where: Base-Base interactions energy: -264.401 where: short stacking energy: -120.215 Base-Backbone interact. energy: -0.240 local terms energy: -119.915725 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -368.948795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.948795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.071567 (E_RNA) where: Base-Base interactions energy: -247.259 where: short stacking energy: -111.174 Base-Backbone interact. energy: -0.007 local terms energy: -121.805158 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -37.247 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: 1 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -361.177073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.177073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.415012 (E_RNA) where: Base-Base interactions energy: -249.347 where: short stacking energy: -107.086 Base-Backbone interact. energy: -0.498 local terms energy: -111.570080 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -31.540 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: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -354.425064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.425064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.440967 (E_RNA) where: Base-Base interactions energy: -241.173 where: short stacking energy: -107.568 Base-Backbone interact. energy: -0.150 local terms energy: -113.117799 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -31.468 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -353.998317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.998317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.416294 (E_RNA) where: Base-Base interactions energy: -242.641 where: short stacking energy: -104.733 Base-Backbone interact. energy: -0.027 local terms energy: -111.749008 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -34.125 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: 9 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -339.712501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.712501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.878678 (E_RNA) where: Base-Base interactions energy: -222.640 where: short stacking energy: -93.180 Base-Backbone interact. energy: -0.075 local terms energy: -117.162949 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -31.384 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: 5 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -326.193619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.193619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.713136 (E_RNA) where: Base-Base interactions energy: -215.267 where: short stacking energy: -101.883 Base-Backbone interact. energy: -0.063 local terms energy: -111.383148 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -328.237156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.237156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.448660 (E_RNA) where: Base-Base interactions energy: -225.847 where: short stacking energy: -105.669 Base-Backbone interact. energy: -0.027 local terms energy: -102.575413 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -30.677 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) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 16364008 moves confirmed later: 18102985 all moves confirmed: 34466993 percent of confirmed moves: 4.308374 current total energy: -357.722464 recalc. total energy: -357.722464 replica 3 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 17455255 moves confirmed later: 19490178 all moves confirmed: 36945433 percent of confirmed moves: 4.618179 current total energy: -370.116755 recalc. total energy: -370.116755 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 16339677 moves confirmed later: 18104129 all moves confirmed: 34443806 percent of confirmed moves: 4.305476 current total energy: -324.708294 recalc. total energy: -324.708294 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 16611413 moves confirmed later: 18463164 all moves confirmed: 35074577 percent of confirmed moves: 4.384322 current total energy: -318.762354 recalc. total energy: -318.762354 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 17269338 moves confirmed later: 19354913 all moves confirmed: 36624251 percent of confirmed moves: 4.578031 current total energy: -298.841736 recalc. total energy: -298.841736 replica 1 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 16434053 moves confirmed later: 18175050 all moves confirmed: 34609103 percent of confirmed moves: 4.326138 current total energy: -317.268789 recalc. total energy: -317.268789 replica 9 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 17064137 moves confirmed later: 19094342 all moves confirmed: 36158479 percent of confirmed moves: 4.519810 current total energy: -290.276761 recalc. total energy: -290.276761 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 16351490 moves confirmed later: 18069534 all moves confirmed: 34421024 percent of confirmed moves: 4.302628 current total energy: -274.304560 recalc. total energy: -274.304560 replica 7 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 16220328 moves confirmed later: 17905965 all moves confirmed: 34126293 percent of confirmed moves: 4.265787 current total energy: -268.338650 recalc. total energy: -268.338650 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 17268740 moves confirmed later: 19344847 all moves confirmed: 36613587 percent of confirmed moves: 4.576698 current total energy: -286.094444 recalc. total energy: -286.094444 out arg RESULTS//1/Luisa-9ac0be57_01 Time of doing 8000000 iterations: 3754.143 seconds